butane;dodecyl butanoate

C20H42O2 — CID 91569021

IUPACbutane;dodecyl butanoate
SMILESCCCC.CCCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C16H32O2.C4H10/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2;1-3-4-2/h3-15H2,1-2H3;3-4H2,1-2H3
InChIKeyCMBWAHZBOJYBBX-UHFFFAOYSA-N
MW314.55 g/mol
LogP7.06
Rot. Bonds14

About butane;dodecyl butanoate

butane;dodecyl butanoate (PubChem CID 91569021) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is butane;dodecyl butanoate.

Molecular Properties

Compound Namebutane;dodecyl butanoate
PubChem CID91569021
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Namebutane;dodecyl butanoate
SMILESCCCC.CCCCCCCCCCCCOC(=O)CCC
InChIInChI=1S/C16H32O2.C4H10/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2;1-3-4-2/h3-15H2,1-2H3;3-4H2,1-2H3
InChIKeyCMBWAHZBOJYBBX-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;dodecyl butanoate 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

pentadecyl butanoate
CID 560582
pentyl butanoate
CID 10890
4-butanoyloxybutyl heptanoate
CID 176849500
CID 161369205
CID 161369205
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424

Frequently Asked Questions

What is the IUPAC name of butane;dodecyl butanoate?
The IUPAC name of butane;dodecyl butanoate (CID 91569021) is butane;dodecyl butanoate.
What is the SMILES notation for butane;dodecyl butanoate?
The canonical SMILES for butane;dodecyl butanoate is CCCC.CCCCCCCCCCCCOC(=O)CCC.
What is the InChIKey of butane;dodecyl butanoate?
The InChIKey is CMBWAHZBOJYBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C4H10/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2;1-3-4-2/h3-15H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;dodecyl butanoate?
butane;dodecyl butanoate has a molecular weight of 314.55 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;dodecyl butanoate is sourced from PubChem (CID 91569021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).