6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one

C12H18O2 — CID 45376874

IUPAC6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one
SMILESC=CC1=CC(C)C(CC(C)C)C(=O)O1
InChIInChI=1S/C12H18O2/c1-5-10-7-9(4)11(6-8(2)3)12(13)14-10/h5,7-9,11H,1,6H2,2-4H3
InChIKeyLTZNCLPCALQTGR-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.91
Rot. Bonds3

About 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one

6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one (PubChem CID 45376874) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one
PubChem CID45376874
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one
SMILESC=CC1=CC(C)C(CC(C)C)C(=O)O1
InChIInChI=1S/C12H18O2/c1-5-10-7-9(4)11(6-8(2)3)12(13)14-10/h5,7-9,11H,1,6H2,2-4H3
InChIKeyLTZNCLPCALQTGR-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
Nocapyrone H
CID 71604594
Elijopyrone D
CID 21774263
Elijopyrone C
CID 21774260
6-But-2-en-2-yl-3-(2-methylpropyl)pyran-2-one
CID 78129751
CID 545236
CID 545236
Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
tert-Butyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 44145553
3-Cyclohexenecarboxylic acid, trans-6-methyl-, 1,1-dimethylethyl ester
CID 22213597
Ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate
CID 11045947
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] butanoate
CID 16113864

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one?
The IUPAC name of 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one (CID 45376874) is 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one?
The canonical SMILES for 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one is C=CC1=CC(C)C(CC(C)C)C(=O)O1.
What is the InChIKey of 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one?
The InChIKey is LTZNCLPCALQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10-7-9(4)11(6-8(2)3)12(13)14-10/h5,7-9,11H,1,6H2,2-4H3.
What are the key properties of 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one?
6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-4-methyl-3-(2-methylpropyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 45376874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).