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

C11H18O2 — CID 11819690

IUPAC4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1COC(=O)C(C)C1CC
InChIInChI=1S/C11H18O2/c1-4-6-9-7-13-11(12)8(3)10(9)5-2/h4,6,8-10H,5,7H2,1-3H3/b6-4+
InChIKeyMODPZJTUKZTIHE-GQCTYLIASA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds2

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

4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 11819690) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one
PubChem CID11819690
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/C1COC(=O)C(C)C1CC
InChIInChI=1S/C11H18O2/c1-4-6-9-7-13-11(12)8(3)10(9)5-2/h4,6,8-10H,5,7H2,1-3H3/b6-4+
InChIKeyMODPZJTUKZTIHE-GQCTYLIASA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one (CID 11819690) is 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one is C/C=C/C1COC(=O)C(C)C1CC.
What is the InChIKey of 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is MODPZJTUKZTIHE-GQCTYLIASA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-9-7-13-11(12)8(3)10(9)5-2/h4,6,8-10H,5,7H2,1-3H3/b6-4+.
What are the key properties of 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one?
4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 11819690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).