(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one

C15H24O2 — CID 134918625

IUPAC(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C2CCCCC2)[C@H]1CCCC
InChIInChI=1S/C15H24O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h12-14H,2-10H2,1H3/t13-,14+/m0/s1
InChIKeyPXWSOZSFARSSNA-UONOGXRCSA-N
MW236.35 g/mol
LogP3.85
Rot. Bonds4

About (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one

(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one (PubChem CID 134918625) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
PubChem CID134918625
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C2CCCCC2)[C@H]1CCCC
InChIInChI=1S/C15H24O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h12-14H,2-10H2,1H3/t13-,14+/m0/s1
InChIKeyPXWSOZSFARSSNA-UONOGXRCSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
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Ncgc00380759-01_C23H34O6_
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(3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
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1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one (CID 134918625) is (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](C2CCCCC2)[C@H]1CCCC.
What is the InChIKey of (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one?
The InChIKey is PXWSOZSFARSSNA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5-7-9-12/h12-14H,2-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one?
(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 134918625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).