3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one

C15H26O2 — CID 133083930

IUPAC3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one
SMILESCCC(C)CC=C(C)C1(C)C(=O)OCCC1C
InChIInChI=1S/C15H26O2/c1-6-11(2)7-8-12(3)15(5)13(4)9-10-17-14(15)16/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyUJOWWWLBCXNEOW-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds4

About 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one

3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one (PubChem CID 133083930) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one.

Molecular Properties

Compound Name3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one
PubChem CID133083930
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one
SMILESCCC(C)CC=C(C)C1(C)C(=O)OCCC1C
InChIInChI=1S/C15H26O2/c1-6-11(2)7-8-12(3)15(5)13(4)9-10-17-14(15)16/h8,11,13H,6-7,9-10H2,1-5H3
InChIKeyUJOWWWLBCXNEOW-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
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 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one?
The IUPAC name of 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one (CID 133083930) is 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one.
What is the SMILES notation for 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one?
The canonical SMILES for 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one is CCC(C)CC=C(C)C1(C)C(=O)OCCC1C.
What is the InChIKey of 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one?
The InChIKey is UJOWWWLBCXNEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-11(2)7-8-12(3)15(5)13(4)9-10-17-14(15)16/h8,11,13H,6-7,9-10H2,1-5H3.
What are the key properties of 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one?
3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3-(5-methylhept-2-en-2-yl)oxan-2-one is sourced from PubChem (CID 133083930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).