2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol

C22H44O3 — CID 23220321

IUPAC2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol
SMILESCCCCCCC1CCC(O)C1CCCCCCC(OCC)OCC
InChIInChI=1S/C22H44O3/c1-4-7-8-11-14-19-17-18-21(23)20(19)15-12-9-10-13-16-22(24-5-2)25-6-3/h19-23H,4-18H2,1-3H3
InChIKeyJBXJPEZDXXXLEV-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.08
Rot. Bonds16

About 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol

2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol (PubChem CID 23220321) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol.

Molecular Properties

Compound Name2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol
PubChem CID23220321
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol
SMILESCCCCCCC1CCC(O)C1CCCCCCC(OCC)OCC
InChIInChI=1S/C22H44O3/c1-4-7-8-11-14-19-17-18-21(23)20(19)15-12-9-10-13-16-22(24-5-2)25-6-3/h19-23H,4-18H2,1-3H3
InChIKeyJBXJPEZDXXXLEV-UHFFFAOYSA-N
XLogP6.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol
CID 71248655
trans-(1R,2S)-2-(5,5-dimethoxypentyl)-1-ethylcyclopentan-1-ol
CID 135040118
1-(2,2-Diethoxyethyl)-1-ethoxy-2-hexylcyclopentane
CID 18008814
4-(3-hydroxy-3-methyloctyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 21328891
4-[3-(2,3-dimethylbutan-2-yl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 21328906
1-(2,4-Diethylcyclopentyl)-4-(1,3-dioxan-2-yl)butan-2-ol
CID 23560891
1-(2,4-Diethylcyclopentyl)-5-(1,3-dioxan-2-yl)pentan-1-ol
CID 23560896
Actinium;1-(2,4-diethylcyclopentyl)-5-(1,3-dioxan-2-yl)pentan-1-ol
CID 23560897
1-(2,4-Diethylcyclopentyl)-5-(1,3-dioxolan-2-yl)pentan-1-ol
CID 23560898
Actinium;1-(2,4-diethylcyclopentyl)-5-(1,3-dioxolan-2-yl)pentan-1-ol
CID 23560899
Actinium;1-(2,4-diethylcyclopentyl)-4-(1,3-dioxan-2-yl)butan-2-ol
CID 23560900
Actinium;6-(2,4-diethylcyclopentyl)-1-(1,3-dioxan-2-yl)hexan-3-ol
CID 23560980

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol?
The IUPAC name of 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol (CID 23220321) is 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol.
What is the SMILES notation for 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol?
The canonical SMILES for 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol is CCCCCCC1CCC(O)C1CCCCCCC(OCC)OCC.
What is the InChIKey of 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol?
The InChIKey is JBXJPEZDXXXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-4-7-8-11-14-19-17-18-21(23)20(19)15-12-9-10-13-16-22(24-5-2)25-6-3/h19-23H,4-18H2,1-3H3.
What are the key properties of 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol?
2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol has a molecular weight of 356.59 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-diethoxyheptyl)-3-hexylcyclopentan-1-ol is sourced from PubChem (CID 23220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).