4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one

C12H20O2 — CID 10035584

IUPAC4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1(C)COC(=O)C(C)C1CC
InChIInChI=1S/C12H20O2/c1-5-7-12(4)8-14-11(13)9(3)10(12)6-2/h5,7,9-10H,6,8H2,1-4H3/b7-5+
InChIKeyPHOJEHPULABGCM-FNORWQNLSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds2

About 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one

4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 10035584) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
PubChem CID10035584
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1(C)COC(=O)C(C)C1CC
InChIInChI=1S/C12H20O2/c1-5-7-12(4)8-14-11(13)9(3)10(12)6-2/h5,7,9-10H,6,8H2,1-4H3/b7-5+
InChIKeyPHOJEHPULABGCM-FNORWQNLSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl chrysanthemate
CID 7334
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
Ethyl alpha-safranate
CID 118199
Ethyl 1-methylcyclohex-2-ene-1-carboxylate
CID 129762183
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
CID 118200
Siglure
CID 164964
Ethyl trans-chrysanthemate
CID 177610
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
5-(2-Acetoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 19017389

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one (CID 10035584) is 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one is C/C=C/C1(C)COC(=O)C(C)C1CC.
What is the InChIKey of 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is PHOJEHPULABGCM-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-12(4)8-14-11(13)9(3)10(12)6-2/h5,7,9-10H,6,8H2,1-4H3/b7-5+.
What are the key properties of 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 10035584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).