4,4-dimethoxy-6-pentylcyclohex-2-en-1-one

C13H22O3 — CID 593724

IUPAC4,4-dimethoxy-6-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(OC)(OC)C=CC1=O
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDAKBDBPJPOZLEX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds6

About 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one

4,4-dimethoxy-6-pentylcyclohex-2-en-1-one (PubChem CID 593724) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-6-pentylcyclohex-2-en-1-one
PubChem CID593724
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4,4-dimethoxy-6-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(OC)(OC)C=CC1=O
InChIInChI=1S/C13H22O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDAKBDBPJPOZLEX-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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'}

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Related Compounds

5-Butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
CID 102227142
4-Butyl-4-methoxycyclohex-2-en-1-one
CID 14764294
(R)-5-ethyl-5-((R)-3-oxocyclohexyl)furan-2(5H)-one
CID 86277969
(R)-5-ethyl-5-((S)-3-oxocyclohexyl)furan-2(5H)-one
CID 86278004
(5R,6S)-6-[(1S,6R)-5,5-dimethoxy-6-methyl-2-oxocyclohex-3-en-1-yl]-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 101538682
(5R)-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 101538683
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
methyl (3R,6R)-6-methyl-3-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 164669654
4,4-Dimethoxy-5-methylcyclohex-2-en-1-one
CID 11745061
(2E,6E,8S,9S,10R)-8-methoxy-9,10-dimethylcyclododeca-2,6-dien-1-one
CID 67765220
4,4-Dimethoxy-6-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 70093896
Methyl 6-pentylcyclohexene-1-carboxylate
CID 117641552

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one (CID 593724) is 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one is CCCCCC1CC(OC)(OC)C=CC1=O.
What is the InChIKey of 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one?
The InChIKey is DAKBDBPJPOZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one?
4,4-dimethoxy-6-pentylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-6-pentylcyclohex-2-en-1-one is sourced from PubChem (CID 593724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).