1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one

C15H24O2 — CID 175286048

IUPAC1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C=CCC(C)=C1C
InChIInChI=1S/C15H24O2/c1-5-6-7-10-14(16)15(17-4)11-8-9-12(2)13(15)3/h8,11H,5-7,9-10H2,1-4H3
InChIKeyRKZAUJZDCNMPPV-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.82
Rot. Bonds6

About 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one

1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one (PubChem CID 175286048) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
PubChem CID175286048
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C=CCC(C)=C1C
InChIInChI=1S/C15H24O2/c1-5-6-7-10-14(16)15(17-4)11-8-9-12(2)13(15)3/h8,11H,5-7,9-10H2,1-4H3
InChIKeyRKZAUJZDCNMPPV-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxocyclonerolidol
CID 13919629
(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
(2R,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 163033127
1-Methoxybicyclo[3.2.2]non-6-en-2-one
CID 13378430
(5Z)-4-methyl-5-(prop-2-enoxymethyl)cyclodec-5-en-1-one
CID 134836356
Tricyclo[7.2.2.0(3,8)]trideca-5,12-dien-2-one, 1-methoxy-4-methyl-
CID 573564
1-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565
1-Methoxy-4-methylbicyclo(3.2.2)nona-3,6-dien-2-one
CID 101320307
1-[(1R,6S)-5-methyl-10-oxabicyclo[4.3.1]dec-4-en-1-yl]ethanone
CID 101714982
6-Ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 13919628
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
CID 67419314

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
The IUPAC name of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one (CID 175286048) is 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
The canonical SMILES for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one is CCCCCC(=O)C1(OC)C=CCC(C)=C1C.
What is the InChIKey of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
The InChIKey is RKZAUJZDCNMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-7-10-14(16)15(17-4)11-8-9-12(2)13(15)3/h8,11H,5-7,9-10H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one is sourced from PubChem (CID 175286048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).