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

C10H16O2 — CID 10261483

IUPAC3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1(C)COC(=O)C(C)C1
InChIInChI=1S/C10H16O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyPVYXGIJPJWQINZ-SNAWJCMRSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

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

3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 10261483) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
PubChem CID10261483
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1(C)COC(=O)C(C)C1
InChIInChI=1S/C10H16O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyPVYXGIJPJWQINZ-SNAWJCMRSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
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

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
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
Ethyl cyclohex-2-ene-1-carboxylate
CID 297202
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
2H-Pyran-2-one, 5-(1-buten-1-yl)-5-ethyltetrahydro-
CID 106722
3-Cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
CID 162826830
Methyl-1-butylcyclohexa-2,5-diene-1-carboxylate
CID 13673999
3-(3,4,4-Trimethylpenta-1,2-dienyl)oxan-2-one
CID 134995276
ethyl (1S)-cyclohex-3-ene-1-carboxylate
CID 40552901

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one (CID 10261483) is 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one is C/C=C/C1(C)COC(=O)C(C)C1.
What is the InChIKey of 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is PVYXGIJPJWQINZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-10(3)6-8(2)9(11)12-7-10/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one?
3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 10261483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).