1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone

C147H196O31 — CID 158129318

About 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone

1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone (PubChem CID 158129318) has the molecular formula C147H196O31 and a molecular weight of 2459.15 g/mol. Its IUPAC name is 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone.

Molecular Properties

• Compound Name: 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone
• PubChem CID: 158129318
• Molecular Formula: C147H196O31
• Molecular Weight: 2459.15 g/mol
• Exact Mass: 2457.38
• IUPAC Name: 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone
• SMILES: C=C(C)C(=O)CC.C=C(C)C(=O)CCCC.C=C(C)C(=O)CCCC(C)=O.C=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(=O)CCCCC(=O)C(=C)C)C1.C=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(C)=O)C1.C=C(C)C(=O)CCCCC(=O)c1cc(C(C)=O)cc(C(=O)CCCCC(=O)C(=C)C)c1.C=C(C)C(=O)CCCCC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.C=C(C)C(=O)CCCOC(=O)c1cc(C(C)=O)c(C(=O)OCCCC(=O)C(=C)C)cc1C(C)=O.CC(=O)c1ccccc1
• InChI: InChI=1S/C26H30O8.C26H38O5.C26H32O5.C19H28O4.C19H22O4.C9H14O2.C8H8O.C8H14O.C6H10O/c1-15(2)23(29)9-7-11-33-25(31)21-13-20(18(6)28)22(14-19(21)17(5)27)26(32)34-12-8-10-24(30)16(3)4;2*1-17(2)23(28)10-6-8-12-25(30)21-14-20(19(5)27)15-22(16-21)26(31)13-9-7-11-24(29)18(3)4;2*1-12(2)18(22)7-5-6-8-19(23)17-10-15(13(3)20)9-16(11-17)14(4)21;1-7(2)9(11)6-4-5-8(3)10;1-7(9)8-5-3-2-4-6-8;1-4-5-6-8(9)7(2)3;1-4-6(7)5(2)3/h13-14H,1,3,7-12H2,2,4-6H3;20-22H,1,3,6-16H2,2,4-5H3;14-16H,1,3,6-13H2,2,4-5H3;15-17H,1,5-11H2,2-4H3;9-11H,1,5-8H2,2-4H3;1,4-6H2,2-3H3;2-6H,1H3;2,4-6H2,1,3H3;2,4H2,1,3H3
• InChIKey: FSOOTCRZTRYQRL-UHFFFAOYSA-N
• XLogP: 30.17
• TPSA: 513.49 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 74
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2459.15
LogP ≤ 5	30.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone?

The IUPAC name of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone (CID 158129318) is 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone.

What is the SMILES notation for 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone?

The canonical SMILES for 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone is C=C(C)C(=O)CC.C=C(C)C(=O)CCCC.C=C(C)C(=O)CCCC(C)=O.C=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(=O)CCCCC(=O)C(=C)C)C1.C=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(C)=O)C1.C=C(C)C(=O)CCCCC(=O)c1cc(C(C)=O)cc(C(=O)CCCCC(=O)C(=C)C)c1.C=C(C)C(=O)CCCCC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.C=C(C)C(=O)CCCOC(=O)c1cc(C(C)=O)c(C(=O)OCCCC(=O)C(=C)C)cc1C(C)=O.CC(=O)c1ccccc1.

What is the InChIKey of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone?

The InChIKey is FSOOTCRZTRYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8.C26H38O5.C26H32O5.C19H28O4.C19H22O4.C9H14O2.C8H8O.C8H14O.C6H10O/c1-15(2)23(29)9-7-11-33-25(31)21-13-20(18(6)28)22(14-19(21)17(5)27)26(32)34-12-8-10-24(30)16(3)4;2*1-17(2)23(28)10-6-8-12-25(30)21-14-20(19(5)27)15-22(16-21)26(31)13-9-7-11-24(29)18(3)4;2*1-12(2)18(22)7-5-6-8-19(23)17-10-15(13(3)20)9-16(11-17)14(4)21;1-7(2)9(11)6-4-5-8(3)10;1-7(9)8-5-3-2-4-6-8;1-4-5-6-8(9)7(2)3;1-4-6(7)5(2)3/h13-14H,1,3,7-12H2,2,4-6H3;20-22H,1,3,6-16H2,2,4-5H3;14-16H,1,3,6-13H2,2,4-5H3;15-17H,1,5-11H2,2-4H3;9-11H,1,5-8H2,2-4H3;1,4-6H2,2-3H3;2-6H,1H3;2,4-6H2,1,3H3;2,4H2,1,3H3.

What are the key properties of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone?

1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone has a molecular weight of 2459.15 g/mol, XLogP of 30.17, 74 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione;1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)phenyl]-7-methyloct-7-ene-1,6-dione;bis(5-methyl-4-oxohex-5-enyl) 2,5-diacetylbenzene-1,4-dicarboxylate;1-(3,5-diacetylcyclohexyl)-7-methyloct-7-ene-1,6-dione;1-(3,5-diacetylphenyl)-7-methyloct-7-ene-1,6-dione;2-methylhept-1-en-3-one;7-methyloct-7-ene-2,6-dione;2-methylpent-1-en-3-one;1-phenylethanone is sourced from PubChem (CID 158129318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).