6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one

C89H154O9 — CID 158563103

IUPAC6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1O.CCCCCC1C(=O)CCC1CC(C)=O.CCCCCC1CC(C)=CC(O)C1.CCCCCCCC1CCCC(=O)O1.CCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C20H34O.C20H32O.C13H22O2.2C12H22O2.C12H22O/c2*1-16(2)8-5-9-17(3)10-6-11-18(4)14-15-19-12-7-13-20(19)21;1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;1-3-4-5-6-11-7-10(2)8-12(13)9-11/h8,10,14,19-21H,5-7,9,11-13,15H2,1-4H3;8,10,14,19H,5-7,9,11-13,15H2,1-4H3;11-12H,3-9H2,1-2H3;2*11H,2-10H2,1H3;8,11-13H,3-7,9H2,1-2H3/b2*17-10+,18-14+;;;;
InChIKeyHRDBAHCPDUJIHY-DJPXMDHPSA-N
MW1368.20 g/mol
LogP25.43
Rot. Bonds39

About 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one

6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one (PubChem CID 158563103) has the molecular formula C89H154O9 and a molecular weight of 1368.20 g/mol. Its IUPAC name is 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one.

Molecular Properties

Compound Name6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one
PubChem CID158563103
Molecular FormulaC89H154O9
Molecular Weight1368.20 g/mol
Exact Mass1367.16
IUPAC Name6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1O.CCCCCC1C(=O)CCC1CC(C)=O.CCCCCC1CC(C)=CC(O)C1.CCCCCCCC1CCCC(=O)O1.CCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C20H34O.C20H32O.C13H22O2.2C12H22O2.C12H22O/c2*1-16(2)8-5-9-17(3)10-6-11-18(4)14-15-19-12-7-13-20(19)21;1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;1-3-4-5-6-11-7-10(2)8-12(13)9-11/h8,10,14,19-21H,5-7,9,11-13,15H2,1-4H3;8,10,14,19H,5-7,9,11-13,15H2,1-4H3;11-12H,3-9H2,1-2H3;2*11H,2-10H2,1H3;8,11-13H,3-7,9H2,1-2H3/b2*17-10+,18-14+;;;;
InChIKeyHRDBAHCPDUJIHY-DJPXMDHPSA-N
XLogP25.43
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.20
LogP ≤ 525.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one
CID 161413207
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]cyclopentan-1-one;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-ol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
CID 157157632
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one
CID 123356731
N,N-diethyl-2-(3-oxo-2-pentylcyclopentyl)acetamide;2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one;3-(2-hydroxyethyl)-2-pentylcyclopentan-1-ol;methyl 2-(3,3-dimethoxy-2-pentylcyclopentyl)acetate
CID 162069028
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
6-icosyloxan-2-one
CID 100966702
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one
CID 174922570
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950

Frequently Asked Questions

What is the IUPAC name of 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one?
The IUPAC name of 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one (CID 158563103) is 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one.
What is the SMILES notation for 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one?
The canonical SMILES for 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1=O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1CCCC1O.CCCCCC1C(=O)CCC1CC(C)=O.CCCCCC1CC(C)=CC(O)C1.CCCCCCCC1CCCC(=O)O1.CCCCCCCCC1CCC(=O)O1.
What is the InChIKey of 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one?
The InChIKey is HRDBAHCPDUJIHY-DJPXMDHPSA-N. The full InChI is InChI=1S/C20H34O.C20H32O.C13H22O2.2C12H22O2.C12H22O/c2*1-16(2)8-5-9-17(3)10-6-11-18(4)14-15-19-12-7-13-20(19)21;1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2-3-4-5-6-8-11-9-7-10-12(13)14-11;1-2-3-4-5-6-7-8-11-9-10-12(13)14-11;1-3-4-5-6-11-7-10(2)8-12(13)9-11/h8,10,14,19-21H,5-7,9,11-13,15H2,1-4H3;8,10,14,19H,5-7,9,11-13,15H2,1-4H3;11-12H,3-9H2,1-2H3;2*11H,2-10H2,1H3;8,11-13H,3-7,9H2,1-2H3/b2*17-10+,18-14+;;;;.
What are the key properties of 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one?
6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one has a molecular weight of 1368.20 g/mol, XLogP of 25.43, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one is sourced from PubChem (CID 158563103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).