butyl 3-phenylprop-2-ynoate

C13H14O2 — CID 11769566

IUPACbutyl 3-phenylprop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3
InChIKeyZSCXDZVDJROKDN-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.38
Rot. Bonds3

About butyl 3-phenylprop-2-ynoate

butyl 3-phenylprop-2-ynoate (PubChem CID 11769566) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is butyl 3-phenylprop-2-ynoate.

Molecular Properties

Compound Namebutyl 3-phenylprop-2-ynoate
PubChem CID11769566
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namebutyl 3-phenylprop-2-ynoate
SMILESCCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3
InChIKeyZSCXDZVDJROKDN-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 3-phenylprop-2-ynoate 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-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
CID 159599025
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
N-butyl-3-phenylprop-2-ynamide
CID 141247412
N-butoxy-N-(2-phenylethynyl)benzamide
CID 87815737
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 3-phenylprop-2-ynoate?
The IUPAC name of butyl 3-phenylprop-2-ynoate (CID 11769566) is butyl 3-phenylprop-2-ynoate.
What is the SMILES notation for butyl 3-phenylprop-2-ynoate?
The canonical SMILES for butyl 3-phenylprop-2-ynoate is CCCCOC(=O)C#Cc1ccccc1.
What is the InChIKey of butyl 3-phenylprop-2-ynoate?
The InChIKey is ZSCXDZVDJROKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3.
What are the key properties of butyl 3-phenylprop-2-ynoate?
butyl 3-phenylprop-2-ynoate has a molecular weight of 202.25 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 butyl 3-phenylprop-2-ynoate is sourced from PubChem (CID 11769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).