1,1-dimethoxyhept-6-en-2-one

C9H16O3 — CID 79492734

IUPAC1,1-dimethoxyhept-6-en-2-one
SMILESC=CCCCC(=O)C(OC)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-8(10)9(11-2)12-3/h4,9H,1,5-7H2,2-3H3
InChIKeyIUCUDKIJKDBTGT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About 1,1-dimethoxyhept-6-en-2-one

1,1-dimethoxyhept-6-en-2-one (PubChem CID 79492734) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,1-dimethoxyhept-6-en-2-one.

Molecular Properties

Compound Name1,1-dimethoxyhept-6-en-2-one
PubChem CID79492734
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,1-dimethoxyhept-6-en-2-one
SMILESC=CCCCC(=O)C(OC)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-8(10)9(11-2)12-3/h4,9H,1,5-7H2,2-3H3
InChIKeyIUCUDKIJKDBTGT-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
3-amino-2-methylnon-8-en-4-one
CID 116549029
3-ethyl-4-hydroxydec-9-en-5-one
CID 103458359
methyl (5E)-undeca-5,10-dienoate
CID 102118350
hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
ethyl 2-chloro-3-oxonon-8-enoate
CID 14175058
6-methoxynon-1-en-5-one
CID 116708016
1-(2-methoxyethoxy)oct-7-en-3-one
CID 102927341
methoxycarbonyl 1-hept-6-enoylcyclopropane-1-carboxylate
CID 10848530
(3E)-3-ethylideneoct-7-enoic acid
CID 22672889
non-8-en-4-one
CID 11137251

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyhept-6-en-2-one?
The IUPAC name of 1,1-dimethoxyhept-6-en-2-one (CID 79492734) is 1,1-dimethoxyhept-6-en-2-one.
What is the SMILES notation for 1,1-dimethoxyhept-6-en-2-one?
The canonical SMILES for 1,1-dimethoxyhept-6-en-2-one is C=CCCCC(=O)C(OC)OC.
What is the InChIKey of 1,1-dimethoxyhept-6-en-2-one?
The InChIKey is IUCUDKIJKDBTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-7-8(10)9(11-2)12-3/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 1,1-dimethoxyhept-6-en-2-one?
1,1-dimethoxyhept-6-en-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyhept-6-en-2-one is sourced from PubChem (CID 79492734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).