dibutyl 2-propylpentanedioate

C16H30O4 — CID 175323703

IUPACdibutyl 2-propylpentanedioate
SMILESCCCCOC(=O)CCC(CCC)C(=O)OCCCC
InChIInChI=1S/C16H30O4/c1-4-7-12-19-15(17)11-10-14(9-6-3)16(18)20-13-8-5-2/h14H,4-13H2,1-3H3
InChIKeyBPSIIKWDICTLPR-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.87
Rot. Bonds12

About dibutyl 2-propylpentanedioate

dibutyl 2-propylpentanedioate (PubChem CID 175323703) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dibutyl 2-propylpentanedioate.

Molecular Properties

Compound Namedibutyl 2-propylpentanedioate
PubChem CID175323703
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedibutyl 2-propylpentanedioate
SMILESCCCCOC(=O)CCC(CCC)C(=O)OCCCC
InChIInChI=1S/C16H30O4/c1-4-7-12-19-15(17)11-10-14(9-6-3)16(18)20-13-8-5-2/h14H,4-13H2,1-3H3
InChIKeyBPSIIKWDICTLPR-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl 2-propylpentanedioate 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

dibutyl 2-octyldecanedioate
CID 126512555
butyl 2-butylhexanoate;stannane
CID 172996715
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
dibutyl 2-ethylnonadecanedioate
CID 87116783
butyl 2-butyldocosanoate
CID 175080024
1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
CID 173266876
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-propylpentanedioate?
The IUPAC name of dibutyl 2-propylpentanedioate (CID 175323703) is dibutyl 2-propylpentanedioate.
What is the SMILES notation for dibutyl 2-propylpentanedioate?
The canonical SMILES for dibutyl 2-propylpentanedioate is CCCCOC(=O)CCC(CCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-propylpentanedioate?
The InChIKey is BPSIIKWDICTLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-7-12-19-15(17)11-10-14(9-6-3)16(18)20-13-8-5-2/h14H,4-13H2,1-3H3.
What are the key properties of dibutyl 2-propylpentanedioate?
dibutyl 2-propylpentanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-propylpentanedioate is sourced from PubChem (CID 175323703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).