4-butyl-4-methoxycyclohexa-2,5-dien-1-one

C11H16O2 — CID 14764289

IUPAC4-butyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C11H16O2/c1-3-4-7-11(13-2)8-5-10(12)6-9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyHMRJIVSLQJOTSE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds4

About 4-butyl-4-methoxycyclohexa-2,5-dien-1-one

4-butyl-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 14764289) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-butyl-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butyl-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID14764289
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-butyl-4-methoxycyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C11H16O2/c1-3-4-7-11(13-2)8-5-10(12)6-9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyHMRJIVSLQJOTSE-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
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
1-Oxaspiro(4.5)deca-6,9-dien-8-one
CID 12412273
7a-methoxy-2,3-dihydro-1H-inden-5-one
CID 12185676
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-Butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893678
4-Butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
CID 134893785
4-Butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one
CID 134894759
(4R)-4-methoxy-4-methylcyclohex-2-en-1-one
CID 134968953
4-Methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
CID 135072495
8-Methoxy-5,5,8-trimethyl-3-nonen-2-one
CID 5366349
Ctxhsowqvzhgro-uhfffaoysa-
CID 13901591

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butyl-4-methoxycyclohexa-2,5-dien-1-one (CID 14764289) is 4-butyl-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butyl-4-methoxycyclohexa-2,5-dien-1-one is CCCCC1(OC)C=CC(=O)C=C1.
What is the InChIKey of 4-butyl-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is HMRJIVSLQJOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-7-11(13-2)8-5-10(12)6-9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-butyl-4-methoxycyclohexa-2,5-dien-1-one?
4-butyl-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14764289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).