[(E)-pent-1-en-4-ynyl] benzoate

C12H10O2 — CID 101472042

IUPAC[(E)-pent-1-en-4-ynyl] benzoate
SMILESC#CC/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H10O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h1,4-10H,3H2/b10-7+
InChIKeyLXQZAGCQPYZEST-JXMROGBWSA-N
MW186.21 g/mol
LogP2.38
Rot. Bonds3

About [(E)-pent-1-en-4-ynyl] benzoate

[(E)-pent-1-en-4-ynyl] benzoate (PubChem CID 101472042) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(E)-pent-1-en-4-ynyl] benzoate.

Molecular Properties

Compound Name[(E)-pent-1-en-4-ynyl] benzoate
PubChem CID101472042
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name[(E)-pent-1-en-4-ynyl] benzoate
SMILESC#CC/C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H10O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h1,4-10H,3H2/b10-7+
InChIKeyLXQZAGCQPYZEST-JXMROGBWSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E)-pent-1-en-4-ynyl] benzoate 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

3-chloroprop-1-enyl benzoate
CID 54428210
[(Z)-prop-1-enyl] benzoate
CID 11412549
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
2-methoxyethenyl benzoate
CID 68559568
3-(furan-2-yl)prop-1-enyl benzoate
CID 57083610
2-(dimethylamino)ethenyl benzoate
CID 129240489
ethenyl benzoate
CID 158178912
CID 69279397
CID 69279397
3,5,5-trimethylhex-1-enyl benzoate
CID 151994921
2-methylprop-1-enyl benzoate
CID 10487501
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-1-en-4-ynyl] benzoate?
The IUPAC name of [(E)-pent-1-en-4-ynyl] benzoate (CID 101472042) is [(E)-pent-1-en-4-ynyl] benzoate.
What is the SMILES notation for [(E)-pent-1-en-4-ynyl] benzoate?
The canonical SMILES for [(E)-pent-1-en-4-ynyl] benzoate is C#CC/C=C/OC(=O)c1ccccc1.
What is the InChIKey of [(E)-pent-1-en-4-ynyl] benzoate?
The InChIKey is LXQZAGCQPYZEST-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h1,4-10H,3H2/b10-7+.
What are the key properties of [(E)-pent-1-en-4-ynyl] benzoate?
[(E)-pent-1-en-4-ynyl] benzoate has a molecular weight of 186.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-1-en-4-ynyl] benzoate is sourced from PubChem (CID 101472042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).