4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one

C12H18O3 — CID 134894759

IUPAC4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1OC
InChIInChI=1S/C12H18O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyWEJBAIMSSQUILB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds5

About 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one

4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 134894759) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID134894759
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCCCC1(OC)C=CC(=O)C=C1OC
InChIInChI=1S/C12H18O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h6,8-9H,4-5,7H2,1-3H3
InChIKeyWEJBAIMSSQUILB-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Butyl-4-methoxycyclohexa-2,5-dien-1-one
CID 14764289
4-Butyl-3,4-dimethoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893678
4-Methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
CID 10678732
6-Methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 69071837
(E)-5-methoxy-5-methylnon-3-en-2-one
CID 87290971
(E)-5-methoxy-5,8-dimethylnon-3-en-2-one
CID 87291674
(E)-5-methoxy-5-methyldec-3-en-2-one
CID 87291730
5-Methoxy-5-methylnon-3-en-2-one
CID 90762636
5-Methoxy-5-methyldec-3-en-2-one
CID 91117864
5-Methoxy-5,8-dimethylnon-3-en-2-one
CID 91363174
4-[2-(Methoxymethyl)oxan-2-yl]but-3-en-2-one
CID 165612750

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one (CID 134894759) is 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one is CCCCC1(OC)C=CC(=O)C=C1OC.
What is the InChIKey of 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is WEJBAIMSSQUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-7-12(15-3)8-6-10(13)9-11(12)14-2/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one?
4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,4-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134894759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).