3-(5-methylhexa-2,4-dienylidene)oxolan-2-one

C11H14O2 — CID 162816081

IUPAC3-(5-methylhexa-2,4-dienylidene)oxolan-2-one
SMILESCC(C)=CC=CC=C1CCOC1=O
InChIInChI=1S/C11H14O2/c1-9(2)5-3-4-6-10-7-8-13-11(10)12/h3-6H,7-8H2,1-2H3
InChIKeyRXWBAFQGEKOTMU-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds2

About 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one

3-(5-methylhexa-2,4-dienylidene)oxolan-2-one (PubChem CID 162816081) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one.

Molecular Properties

Compound Name3-(5-methylhexa-2,4-dienylidene)oxolan-2-one
PubChem CID162816081
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-(5-methylhexa-2,4-dienylidene)oxolan-2-one
SMILESCC(C)=CC=CC=C1CCOC1=O
InChIInChI=1S/C11H14O2/c1-9(2)5-3-4-6-10-7-8-13-11(10)12/h3-6H,7-8H2,1-2H3
InChIKeyRXWBAFQGEKOTMU-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one?
The IUPAC name of 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one (CID 162816081) is 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one.
What is the SMILES notation for 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one?
The canonical SMILES for 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one is CC(C)=CC=CC=C1CCOC1=O.
What is the InChIKey of 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one?
The InChIKey is RXWBAFQGEKOTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(2)5-3-4-6-10-7-8-13-11(10)12/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one?
3-(5-methylhexa-2,4-dienylidene)oxolan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexa-2,4-dienylidene)oxolan-2-one is sourced from PubChem (CID 162816081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).