1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione

C26H38O5 — CID 59537164

IUPAC1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione
SMILESC=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(=O)CCCCC(=O)C(=C)C)C1
InChIInChI=1S/C26H38O5/c1-17(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/h20-22H,1,3,6-16H2,2,4-5H3
InChIKeyHAJQJMGSSWVSPZ-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.16
Rot. Bonds15

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)cyclohexyl]-7-methyloct-7-ene-1,6-dione (PubChem CID 59537164) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione.

Molecular Properties

Compound Name1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione
PubChem CID59537164
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione
SMILESC=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(=O)CCCCC(=O)C(=C)C)C1
InChIInChI=1S/C26H38O5/c1-17(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/h20-22H,1,3,6-16H2,2,4-5H3
InChIKeyHAJQJMGSSWVSPZ-UHFFFAOYSA-N
XLogP5.16
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione (CID 59537164) is 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione.
What is the SMILES notation for 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione?
The canonical SMILES for 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione is C=C(C)C(=O)CCCCC(=O)C1CC(C(C)=O)CC(C(=O)CCCCC(=O)C(=C)C)C1.
What is the InChIKey of 1-[3-acetyl-5-(7-methyl-6-oxooct-7-enoyl)cyclohexyl]-7-methyloct-7-ene-1,6-dione?
The InChIKey is HAJQJMGSSWVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-17(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/h20-22H,1,3,6-16H2,2,4-5H3.
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)cyclohexyl]-7-methyloct-7-ene-1,6-dione has a molecular weight of 430.59 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59537164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).