(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one

C14H22O2 — CID 177498079

IUPAC(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one
SMILESCC(C)=CCCC(C)C/C=C1/CCOC1=O
InChIInChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-16-14(13)15/h5,8,12H,4,6-7,9-10H2,1-3H3/b13-8-
InChIKeyXEJKNMLKMBGFEZ-JYRVWZFOSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one

(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one (PubChem CID 177498079) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one
PubChem CID177498079
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one
SMILESCC(C)=CCCC(C)C/C=C1/CCOC1=O
InChIInChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-16-14(13)15/h5,8,12H,4,6-7,9-10H2,1-3H3/b13-8-
InChIKeyXEJKNMLKMBGFEZ-JYRVWZFOSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one?
The IUPAC name of (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one (CID 177498079) is (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one?
The canonical SMILES for (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one is CC(C)=CCCC(C)C/C=C1/CCOC1=O.
What is the InChIKey of (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one?
The InChIKey is XEJKNMLKMBGFEZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-16-14(13)15/h5,8,12H,4,6-7,9-10H2,1-3H3/b13-8-.
What are the key properties of (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one?
(3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,7-dimethyloct-6-enylidene)oxolan-2-one is sourced from PubChem (CID 177498079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).