1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol

C20H36O — CID 54059993

IUPAC1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol
SMILESC=CC=CCCC[C@H]1CCC[C@@H]1C(O)CCCCCCC
InChIInChI=1S/C20H36O/c1-3-5-7-9-11-14-18-15-13-16-19(18)20(21)17-12-10-8-6-4-2/h3,5,7,18-21H,1,4,6,8-17H2,2H3/t18-,19-,20?/m0/s1
InChIKeyLYZSCISDEXQXSJ-NFBCFJMWSA-N
MW292.51 g/mol
LogP6.04
Rot. Bonds12

About 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol

1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol (PubChem CID 54059993) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol.

Molecular Properties

Compound Name1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol
PubChem CID54059993
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol
SMILESC=CC=CCCC[C@H]1CCC[C@@H]1C(O)CCCCCCC
InChIInChI=1S/C20H36O/c1-3-5-7-9-11-14-18-15-13-16-19(18)20(21)17-12-10-8-6-4-2/h3,5,7,18-21H,1,4,6,8-17H2,2H3/t18-,19-,20?/m0/s1
InChIKeyLYZSCISDEXQXSJ-NFBCFJMWSA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol?
The IUPAC name of 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol (CID 54059993) is 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol.
What is the SMILES notation for 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol?
The canonical SMILES for 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol is C=CC=CCCC[C@H]1CCC[C@@H]1C(O)CCCCCCC.
What is the InChIKey of 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol?
The InChIKey is LYZSCISDEXQXSJ-NFBCFJMWSA-N. The full InChI is InChI=1S/C20H36O/c1-3-5-7-9-11-14-18-15-13-16-19(18)20(21)17-12-10-8-6-4-2/h3,5,7,18-21H,1,4,6,8-17H2,2H3/t18-,19-,20?/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol?
1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol has a molecular weight of 292.51 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hepta-4,6-dienylcyclopentyl]octan-1-ol is sourced from PubChem (CID 54059993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).