2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one

C14H20O3 — CID 140504010

IUPAC2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C/C2CCCCC2)C1
InChIInChI=1S/C14H20O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3/b8-7+
InChIKeyYEFKXONLQGLDNO-BQYQJAHWSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds3

About 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one

2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 140504010) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID140504010
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(/C=C/C2CCCCC2)C1
InChIInChI=1S/C14H20O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3/b8-7+
InChIKeyYEFKXONLQGLDNO-BQYQJAHWSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-cyclohexylethenyl]-4-methoxypyran-2-one
CID 137642999
(E)-Ethyl 3-cyclohexylacrylate
CID 5358357
(2S)-2-[(E)-2-cyclohexylethenyl]-2,3-dihydropyran-6-one
CID 11672913
(2R)-2-[(E)-2-cyclohexylethenyl]-2,3-dihydropyran-6-one
CID 102457565
Ethyl (Z)-3-cyclohexylacrylate
CID 5358359
2-(3-Methylbutyl)-2,3-dihydropyran-6-one
CID 135020461
4-methoxy-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 5387554
4-Cyclohexylbut-3-en-2-yl acetate
CID 72956357
[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344598
[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 130344599
[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate
CID 11424137
4-Methoxy-4a,5,6,7,8,8a-hexahydrochromen-2-one
CID 12213832

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one (CID 140504010) is 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(/C=C/C2CCCCC2)C1.
What is the InChIKey of 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is YEFKXONLQGLDNO-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h7-8,10-12H,2-6,9H2,1H3/b8-7+.
What are the key properties of 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one?
2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyclohexylethenyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 140504010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).