benzyl tetradec-3-ynoate

C21H30O2 — CID 12027074

IUPACbenzyl tetradec-3-ynoate
SMILESCCCCCCCCCCC#CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3
InChIKeyXVIAAAKGCNBSJH-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.65
Rot. Bonds11

About benzyl tetradec-3-ynoate

benzyl tetradec-3-ynoate (PubChem CID 12027074) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is benzyl tetradec-3-ynoate.

Molecular Properties

Compound Namebenzyl tetradec-3-ynoate
PubChem CID12027074
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namebenzyl tetradec-3-ynoate
SMILESCCCCCCCCCCC#CCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3
InChIKeyXVIAAAKGCNBSJH-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.65
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 benzyl tetradec-3-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

benzyl heptadecanoate
CID 522569
benzyl N-benzyl-N-oct-1-ynylcarbamate
CID 132962120
benzyl acetate;dodecane
CID 138609592
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
icos-13-ynoxymethylbenzene
CID 134976299
benzyl 2-decyldodecanoate
CID 129279401
benzyl 3-non-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945364
benzyl (2S)-2-amino-2-methylnon-4-ynoate
CID 155930586
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-O-(3-phenylpropyl) 4-O-tridec-2-ynyl butanedioate
CID 91710213
dec-3-ynylbenzene
CID 13130420

Frequently Asked Questions

What is the IUPAC name of benzyl tetradec-3-ynoate?
The IUPAC name of benzyl tetradec-3-ynoate (CID 12027074) is benzyl tetradec-3-ynoate.
What is the SMILES notation for benzyl tetradec-3-ynoate?
The canonical SMILES for benzyl tetradec-3-ynoate is CCCCCCCCCCC#CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl tetradec-3-ynoate?
The InChIKey is XVIAAAKGCNBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-10,18-19H2,1H3.
What are the key properties of benzyl tetradec-3-ynoate?
benzyl tetradec-3-ynoate has a molecular weight of 314.47 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl tetradec-3-ynoate is sourced from PubChem (CID 12027074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).