6-methoxy-2-methylhept-1-en-3-one

C9H16O2 — CID 21337066

IUPAC6-methoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)OC
InChIInChI=1S/C9H16O2/c1-7(2)9(10)6-5-8(3)11-4/h8H,1,5-6H2,2-4H3
InChIKeyJQQJJNCMJSASKZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 6-methoxy-2-methylhept-1-en-3-one

6-methoxy-2-methylhept-1-en-3-one (PubChem CID 21337066) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 6-methoxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name6-methoxy-2-methylhept-1-en-3-one
PubChem CID21337066
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name6-methoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)OC
InChIInChI=1S/C9H16O2/c1-7(2)9(10)6-5-8(3)11-4/h8H,1,5-6H2,2-4H3
InChIKeyJQQJJNCMJSASKZ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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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Related Compounds

2-Methyl-5-(oxiran-2-yl)pent-1-en-3-one
CID 89090921
Trimethyl (5-methyl-4-oxohex-5-enyl) silicate
CID 14367926
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
6-Hydroxy-2-methyloct-1-en-3-one
CID 21030553
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
(6-Methyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 54114831
1,7-Dimethoxy-3,5-dimethylideneheptan-4-one
CID 54115998
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
2-Methyl-10-propan-2-yloxydec-1-en-3-one
CID 58298944
7-Methoxy-2-methylhept-1-en-3-one;yttrium
CID 59537182
6-Ethenoxy-2-methylhex-1-en-3-one
CID 59637756

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methylhept-1-en-3-one?
The IUPAC name of 6-methoxy-2-methylhept-1-en-3-one (CID 21337066) is 6-methoxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 6-methoxy-2-methylhept-1-en-3-one?
The canonical SMILES for 6-methoxy-2-methylhept-1-en-3-one is C=C(C)C(=O)CCC(C)OC.
What is the InChIKey of 6-methoxy-2-methylhept-1-en-3-one?
The InChIKey is JQQJJNCMJSASKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(10)6-5-8(3)11-4/h8H,1,5-6H2,2-4H3.
What are the key properties of 6-methoxy-2-methylhept-1-en-3-one?
6-methoxy-2-methylhept-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 21337066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).