(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C12H14O3 — CID 24971612

IUPAC(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESC=CCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C12H14O3/c1-3-4-8-12(15-10(2)13)9-6-5-7-11(12)14/h3,5-7,9H,1,4,8H2,2H3
InChIKeyQHTIBOBRWPOCTQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds4

About (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 24971612) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID24971612
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESC=CCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C12H14O3/c1-3-4-8-12(15-10(2)13)9-6-5-7-11(12)14/h3,5-7,9H,1,4,8H2,2H3
InChIKeyQHTIBOBRWPOCTQ-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351073
(1,4,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169750
(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
Pvpaiabzpsufeb-uhfffaoysa-
CID 21598783
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
[6-Oxo-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] hexanoate
CID 175177585
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
5-tert-Butyl-1-methyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351075
(3-Chloro-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400954
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227

Frequently Asked Questions

What is the IUPAC name of (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 24971612) is (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is C=CCCC1(OC(C)=O)C=CC=CC1=O.
What is the InChIKey of (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is QHTIBOBRWPOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-4-8-12(15-10(2)13)9-6-5-7-11(12)14/h3,5-7,9H,1,4,8H2,2H3.
What are the key properties of (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 206.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 24971612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).