butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene

C68H118O7S — CID 159432110

About butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene

butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene (PubChem CID 159432110) has the molecular formula C68H118O7S and a molecular weight of 1079.75 g/mol. Its IUPAC name is butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene.

Molecular Properties

• Compound Name: butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene
• PubChem CID: 159432110
• Molecular Formula: C68H118O7S
• Molecular Weight: 1079.75 g/mol
• Exact Mass: 1078.86
• IUPAC Name: butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene
• SMILES: C/C=C/CC.C=C(CCCC)OC.C=CC(C)=O.C=CC(OC)c1ccccc1.C=CCC.C=CCCCCC.C=S(C)(=O)c1ccc(C)cc1.CCC(C)=O.CCCCC.CC[C@@H](O)[C@@H](C)O.CCc1ccccc1
• InChI: InChI=1S/C10H12O.C9H12OS.C8H10.C7H14O.C7H14.C5H12O2.C5H12.C5H10.C4H8O.C4H6O.C4H8/c1-3-10(11-2)9-7-5-4-6-8-9;1-8-4-6-9(7-5-8)11(2,3)10;1-2-8-6-4-3-5-7-8;1-4-5-6-7(2)8-3;1-3-5-7-6-4-2;1-3-5(7)4(2)6;2*1-3-5-4-2;2*1-3-4(2)5;1-3-4-2/h3-8,10H,1H2,2H3;4-7H,2H2,1,3H3;3-7H,2H2,1H3;2,4-6H2,1,3H3;3H,1,4-7H2,2H3;4-7H,3H2,1-2H3;3-5H2,1-2H3;3,5H,4H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;3H,1,4H2,2H3/b;;;;;;;5-3+;;;/t;;;;;4-,5-;;;;;/m.....1...../s1
• InChIKey: LRCNEEQMOUJJEU-FDKVYDLNSA-N
• XLogP: 19.23
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.75
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene?

The IUPAC name of butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene (CID 159432110) is butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene.

What is the SMILES notation for butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene?

The canonical SMILES for butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene is C/C=C/CC.C=C(CCCC)OC.C=CC(C)=O.C=CC(OC)c1ccccc1.C=CCC.C=CCCCCC.C=S(C)(=O)c1ccc(C)cc1.CCC(C)=O.CCCCC.CC[C@@H](O)[C@@H](C)O.CCc1ccccc1.

What is the InChIKey of butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene?

The InChIKey is LRCNEEQMOUJJEU-FDKVYDLNSA-N. The full InChI is InChI=1S/C10H12O.C9H12OS.C8H10.C7H14O.C7H14.C5H12O2.C5H12.C5H10.C4H8O.C4H6O.C4H8/c1-3-10(11-2)9-7-5-4-6-8-9;1-8-4-6-9(7-5-8)11(2,3)10;1-2-8-6-4-3-5-7-8;1-4-5-6-7(2)8-3;1-3-5-7-6-4-2;1-3-5(7)4(2)6;2*1-3-5-4-2;2*1-3-4(2)5;1-3-4-2/h3-8,10H,1H2,2H3;4-7H,2H2,1,3H3;3-7H,2H2,1H3;2,4-6H2,1,3H3;3H,1,4-7H2,2H3;4-7H,3H2,1-2H3;3-5H2,1-2H3;3,5H,4H2,1-2H3;3H2,1-2H3;3H,1H2,2H3;3H,1,4H2,2H3/b;;;;;;;5-3+;;;/t;;;;;4-,5-;;;;;/m.....1...../s1.

What are the key properties of butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene?

butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene has a molecular weight of 1079.75 g/mol, XLogP of 19.23, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-one;but-1-ene;but-3-en-2-one;ethylbenzene;hept-1-ene;2-methoxyhex-1-ene;1-methoxyprop-2-enylbenzene;methyl-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;pentane;(2R,3R)-pentane-2,3-diol;(E)-pent-2-ene is sourced from PubChem (CID 159432110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).