benzyl butanoate isocyanate

C12H14NO3- — CID 22617239

IUPACbenzyl butanoate isocyanate
SMILESCCCC(=O)OCc1ccccc1.[N-]=C=O
InChIInChI=1S/C11H14O2.CNO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;2-1-3/h3-5,7-8H,2,6,9H2,1H3;/q;-1
InChIKeyDYIIKELDWXRWCE-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.42
Rot. Bonds4

About benzyl butanoate isocyanate

benzyl butanoate isocyanate (PubChem CID 22617239) has the molecular formula C12H14NO3- and a molecular weight of 220.25 g/mol. Its IUPAC name is benzyl butanoate isocyanate.

Molecular Properties

Compound Namebenzyl butanoate isocyanate
PubChem CID22617239
Molecular FormulaC12H14NO3-
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Namebenzyl butanoate isocyanate
SMILESCCCC(=O)OCc1ccccc1.[N-]=C=O
InChIInChI=1S/C11H14O2.CNO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;2-1-3/h3-5,7-8H,2,6,9H2,1H3;/q;-1
InChIKeyDYIIKELDWXRWCE-UHFFFAOYSA-N
XLogP2.42
TPSA65.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze benzyl butanoate isocyanate 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 butanoate;propanoic acid
CID 175271849
benzyl 4-oxoheptanoate
CID 172815327
benzyl heptadecanoate
CID 522569
benzyl 4-amino-5-oxooctanoate
CID 123170480
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl propanoate;hydrochloride
CID 140986165
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583

Frequently Asked Questions

What is the IUPAC name of benzyl butanoate isocyanate?
The IUPAC name of benzyl butanoate isocyanate (CID 22617239) is benzyl butanoate isocyanate.
What is the SMILES notation for benzyl butanoate isocyanate?
The canonical SMILES for benzyl butanoate isocyanate is CCCC(=O)OCc1ccccc1.[N-]=C=O.
What is the InChIKey of benzyl butanoate isocyanate?
The InChIKey is DYIIKELDWXRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.CNO/c1-2-6-11(12)13-9-10-7-4-3-5-8-10;2-1-3/h3-5,7-8H,2,6,9H2,1H3;/q;-1.
What are the key properties of benzyl butanoate isocyanate?
benzyl butanoate isocyanate has a molecular weight of 220.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl butanoate isocyanate is sourced from PubChem (CID 22617239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).