7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol

C20H40O2 — CID 54492785

IUPAC7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC(O)CCCCCO
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-8-12-18-13-11-14-19(18)17-20(22)15-9-7-10-16-21/h18-22H,2-17H2,1H3/t18-,19+,20?/m0/s1
InChIKeyXWYFPZNRFPPBSF-ABZYKWASSA-N
MW312.54 g/mol
LogP5.46
Rot. Bonds14

About 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol

7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol (PubChem CID 54492785) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol.

Molecular Properties

Compound Name7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
PubChem CID54492785
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC(O)CCCCCO
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-8-12-18-13-11-14-19(18)17-20(22)15-9-7-10-16-21/h18-22H,2-17H2,1H3/t18-,19+,20?/m0/s1
InChIKeyXWYFPZNRFPPBSF-ABZYKWASSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
icosane-1,9-diol
CID 22758044
docosane-1,11-diol
CID 54487610
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,11-diol
CID 56976881
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
(9R)-octadecane-1,9-diol
CID 10968142
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol?
The IUPAC name of 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol (CID 54492785) is 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol.
What is the SMILES notation for 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol?
The canonical SMILES for 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol is CCCCCCCC[C@H]1CCC[C@@H]1CC(O)CCCCCO.
What is the InChIKey of 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol?
The InChIKey is XWYFPZNRFPPBSF-ABZYKWASSA-N. The full InChI is InChI=1S/C20H40O2/c1-2-3-4-5-6-8-12-18-13-11-14-19(18)17-20(22)15-9-7-10-16-21/h18-22H,2-17H2,1H3/t18-,19+,20?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol?
7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol has a molecular weight of 312.54 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol is sourced from PubChem (CID 54492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).