5-methoxy-3,4-dimethylhept-3-en-2-one

C10H18O2 — CID 91349574

IUPAC5-methoxy-3,4-dimethylhept-3-en-2-one
SMILESCCC(OC)C(C)=C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-6-10(12-5)8(3)7(2)9(4)11/h10H,6H2,1-5H3
InChIKeyXXPSBNOOERIVPL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds4

About 5-methoxy-3,4-dimethylhept-3-en-2-one

5-methoxy-3,4-dimethylhept-3-en-2-one (PubChem CID 91349574) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-methoxy-3,4-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name5-methoxy-3,4-dimethylhept-3-en-2-one
PubChem CID91349574
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-methoxy-3,4-dimethylhept-3-en-2-one
SMILESCCC(OC)C(C)=C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-6-10(12-5)8(3)7(2)9(4)11/h10H,6H2,1-5H3
InChIKeyXXPSBNOOERIVPL-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,4-dimethylhept-3-en-2-one?
The IUPAC name of 5-methoxy-3,4-dimethylhept-3-en-2-one (CID 91349574) is 5-methoxy-3,4-dimethylhept-3-en-2-one.
What is the SMILES notation for 5-methoxy-3,4-dimethylhept-3-en-2-one?
The canonical SMILES for 5-methoxy-3,4-dimethylhept-3-en-2-one is CCC(OC)C(C)=C(C)C(C)=O.
What is the InChIKey of 5-methoxy-3,4-dimethylhept-3-en-2-one?
The InChIKey is XXPSBNOOERIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-10(12-5)8(3)7(2)9(4)11/h10H,6H2,1-5H3.
What are the key properties of 5-methoxy-3,4-dimethylhept-3-en-2-one?
5-methoxy-3,4-dimethylhept-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4-dimethylhept-3-en-2-one is sourced from PubChem (CID 91349574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).