cyclohexa-1,5-dien-1-yl 4-oxobutanoate

C10H12O3 — CID 166464886

IUPACcyclohexa-1,5-dien-1-yl 4-oxobutanoate
SMILESO=CCCC(=O)OC1=CCCC=C1
InChIInChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h2,5-6,8H,1,3-4,7H2
InChIKeyKVZWQOKGKTWTNI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.74
Rot. Bonds4

About cyclohexa-1,5-dien-1-yl 4-oxobutanoate

cyclohexa-1,5-dien-1-yl 4-oxobutanoate (PubChem CID 166464886) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl 4-oxobutanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl 4-oxobutanoate
PubChem CID166464886
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namecyclohexa-1,5-dien-1-yl 4-oxobutanoate
SMILESO=CCCC(=O)OC1=CCCC=C1
InChIInChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h2,5-6,8H,1,3-4,7H2
InChIKeyKVZWQOKGKTWTNI-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate
CID 174379121
cyclohexa-1,5-dien-1-yl formate
CID 21076533
1-cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene
CID 89229948
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
CID 168995900
1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid
CID 58067639
[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
CID 155071152
(1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-yl) 2-methylprop-2-enoate
CID 142355311
methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
CID 21280339
4-cyclohexa-1,5-dien-1-yloxyphenol
CID 129018393
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl 4-oxobutanoate?
The IUPAC name of cyclohexa-1,5-dien-1-yl 4-oxobutanoate (CID 166464886) is cyclohexa-1,5-dien-1-yl 4-oxobutanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl 4-oxobutanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl 4-oxobutanoate is O=CCCC(=O)OC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl 4-oxobutanoate?
The InChIKey is KVZWQOKGKTWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h2,5-6,8H,1,3-4,7H2.
What are the key properties of cyclohexa-1,5-dien-1-yl 4-oxobutanoate?
cyclohexa-1,5-dien-1-yl 4-oxobutanoate has a molecular weight of 180.20 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl 4-oxobutanoate is sourced from PubChem (CID 166464886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).