3-(cyclohexylmethylidene)oxolan-2-one

C11H16O2 — CID 68745479

IUPAC3-(cyclohexylmethylidene)oxolan-2-one
SMILESO=C1OCCC1=CC1CCCCC1
InChIInChI=1S/C11H16O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h8-9H,1-7H2
InChIKeyXKZHXNALSPYTPC-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds1

About 3-(cyclohexylmethylidene)oxolan-2-one

3-(cyclohexylmethylidene)oxolan-2-one (PubChem CID 68745479) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(cyclohexylmethylidene)oxolan-2-one.

Molecular Properties

Compound Name3-(cyclohexylmethylidene)oxolan-2-one
PubChem CID68745479
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-(cyclohexylmethylidene)oxolan-2-one
SMILESO=C1OCCC1=CC1CCCCC1
InChIInChI=1S/C11H16O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h8-9H,1-7H2
InChIKeyXKZHXNALSPYTPC-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylidene)oxolan-2-one?
The IUPAC name of 3-(cyclohexylmethylidene)oxolan-2-one (CID 68745479) is 3-(cyclohexylmethylidene)oxolan-2-one.
What is the SMILES notation for 3-(cyclohexylmethylidene)oxolan-2-one?
The canonical SMILES for 3-(cyclohexylmethylidene)oxolan-2-one is O=C1OCCC1=CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethylidene)oxolan-2-one?
The InChIKey is XKZHXNALSPYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h8-9H,1-7H2.
What are the key properties of 3-(cyclohexylmethylidene)oxolan-2-one?
3-(cyclohexylmethylidene)oxolan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylidene)oxolan-2-one is sourced from PubChem (CID 68745479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).