1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one

C13H20O2 — CID 150586444

IUPAC1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-3-4-6-9-12(14)13(15-2)10-7-5-8-11-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyIOYGURPGFMUZRK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds6

About 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one

1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one (PubChem CID 150586444) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one
PubChem CID150586444
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C=CCC=C1
InChIInChI=1S/C13H20O2/c1-3-4-6-9-12(14)13(15-2)10-7-5-8-11-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyIOYGURPGFMUZRK-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
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
(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
Tricyclo[7.2.2.0(3,8)]trideca-5,12-dien-2-one, 1-methoxy-4-methyl-
CID 573564
1-Methoxy-6-methylbicyclo[3.2.2]non-6-en-2-one
CID 13572565
6-Ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-one
CID 13919628
(3R,6S)-3-methyl-6-nonyl-2,3-dihydropyran-6-carbaldehyde
CID 57256831
1-Cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one
CID 67419890
1-(1-Decan-4-yloxycyclohexa-2,4-dien-1-yl)pentan-1-one
CID 70585485
1-(1-Methoxycyclohexa-2,4-dien-1-yl)pentan-1-one
CID 141182026
4-Methyl-1-oxaspiro[5.5]undec-7-ene-5,11-dione
CID 143091913
1-(1-Methoxy-2-methylcyclohexa-2,5-dien-1-yl)heptan-1-one
CID 149647284

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one?
The IUPAC name of 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one (CID 150586444) is 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one?
The canonical SMILES for 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one is CCCCCC(=O)C1(OC)C=CCC=C1.
What is the InChIKey of 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one?
The InChIKey is IOYGURPGFMUZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-6-9-12(14)13(15-2)10-7-5-8-11-13/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one?
1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexa-2,5-dien-1-yl)hexan-1-one is sourced from PubChem (CID 150586444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).