4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one

C12H18O2 — CID 134893785

IUPAC4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1C
InChIInChI=1S/C12H18O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyVBGVYZBCJRPIDS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds4

About 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one

4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 134893785) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
PubChem CID134893785
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1C
InChIInChI=1S/C12H18O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyVBGVYZBCJRPIDS-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 162968731
4a-Methoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11769105
1-(1-Oxaspiro[4.5]dec-3-en-3-yl)ethanone
CID 12166420
7a-methoxy-2,3-dihydro-1H-inden-5-one
CID 12185676
4-Butyl-4-methoxycyclohexa-2,5-dien-1-one
CID 14764289
4-Butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 134875004
4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893641
4-Methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
CID 135072495
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303
(4-Methoxy-4 methyl-cyclohexylidene)-acetic acid methyl ester
CID 66742062
1-(4-Butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
(E)-5-methoxy-8-methylnon-3-en-2-one
CID 87290947

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one (CID 134893785) is 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one is CCCCC1(OC)C=CC(=O)C=C1C.
What is the InChIKey of 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is VBGVYZBCJRPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-7-12(14-3)8-6-11(13)9-10(12)2/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one?
4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134893785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).