(4-butylphenyl) prop-2-enoate

C13H16O2 — CID 23635599

IUPAC(4-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCCC)cc1
InChIInChI=1S/C13H16O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,7-10H,2-3,5-6H2,1H3
InChIKeyKAKXARUWYFOIBF-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.12
Rot. Bonds5

About (4-butylphenyl) prop-2-enoate

(4-butylphenyl) prop-2-enoate (PubChem CID 23635599) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4-butylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-butylphenyl) prop-2-enoate
PubChem CID23635599
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCCC)cc1
InChIInChI=1S/C13H16O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,7-10H,2-3,5-6H2,1H3
InChIKeyKAKXARUWYFOIBF-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-butylphenyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) prop-2-enoate?
The IUPAC name of (4-butylphenyl) prop-2-enoate (CID 23635599) is (4-butylphenyl) prop-2-enoate.
What is the SMILES notation for (4-butylphenyl) prop-2-enoate?
The canonical SMILES for (4-butylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(CCCC)cc1.
What is the InChIKey of (4-butylphenyl) prop-2-enoate?
The InChIKey is KAKXARUWYFOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of (4-butylphenyl) prop-2-enoate?
(4-butylphenyl) prop-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) prop-2-enoate is sourced from PubChem (CID 23635599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).