(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one

C15H26O2 — CID 134999442

IUPAC(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one
SMILESCCCCC[C@@H]1C(=O)OC[C@@H]1C1CCCCC1
InChIInChI=1S/C15H26O2/c1-2-3-5-10-13-14(11-17-15(13)16)12-8-6-4-7-9-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyQEECLCRHIBHWBT-UONOGXRCSA-N
MW238.37 g/mol
LogP3.94
Rot. Bonds5

About (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one

(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one (PubChem CID 134999442) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one
PubChem CID134999442
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one
SMILESCCCCC[C@@H]1C(=O)OC[C@@H]1C1CCCCC1
InChIInChI=1S/C15H26O2/c1-2-3-5-10-13-14(11-17-15(13)16)12-8-6-4-7-9-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyQEECLCRHIBHWBT-UONOGXRCSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2-cyclohexyl-3-pentylcyclopentyl)cyclohexane
CID 58552183
1-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54214621
1-nonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139911728
2-cyclohexyl-5-pentylcyclopentan-1-ol
CID 22937314
4-butyl-5-oxooxolane-3-carbaldehyde
CID 13085650
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
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CID 141057550

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one?
The IUPAC name of (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one (CID 134999442) is (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one.
What is the SMILES notation for (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one?
The canonical SMILES for (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one is CCCCC[C@@H]1C(=O)OC[C@@H]1C1CCCCC1.
What is the InChIKey of (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one?
The InChIKey is QEECLCRHIBHWBT-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26O2/c1-2-3-5-10-13-14(11-17-15(13)16)12-8-6-4-7-9-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one?
(3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclohexyl-3-pentyloxolan-2-one is sourced from PubChem (CID 134999442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).