7-methoxy-5-methylhept-1-en-4-one

C9H16O2 — CID 116659501

IUPAC7-methoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)CCOC
InChIInChI=1S/C9H16O2/c1-4-5-9(10)8(2)6-7-11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyYXUKJCYUZDVBLZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds6

About 7-methoxy-5-methylhept-1-en-4-one

7-methoxy-5-methylhept-1-en-4-one (PubChem CID 116659501) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 7-methoxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name7-methoxy-5-methylhept-1-en-4-one
PubChem CID116659501
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name7-methoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)CCOC
InChIInChI=1S/C9H16O2/c1-4-5-9(10)8(2)6-7-11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyYXUKJCYUZDVBLZ-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
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 7-methoxy-5-methylhept-1-en-4-one?
The IUPAC name of 7-methoxy-5-methylhept-1-en-4-one (CID 116659501) is 7-methoxy-5-methylhept-1-en-4-one.
What is the SMILES notation for 7-methoxy-5-methylhept-1-en-4-one?
The canonical SMILES for 7-methoxy-5-methylhept-1-en-4-one is C=CCC(=O)C(C)CCOC.
What is the InChIKey of 7-methoxy-5-methylhept-1-en-4-one?
The InChIKey is YXUKJCYUZDVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-9(10)8(2)6-7-11-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 7-methoxy-5-methylhept-1-en-4-one?
7-methoxy-5-methylhept-1-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 116659501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).