dipropyl 2-heptylbutanedioate

C17H32O4 — CID 174805118

IUPACdipropyl 2-heptylbutanedioate
SMILESCCCCCCCC(CC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C17H32O4/c1-4-7-8-9-10-11-15(17(19)21-13-6-3)14-16(18)20-12-5-2/h15H,4-14H2,1-3H3
InChIKeyVBAONHKCUBOCPA-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.26
Rot. Bonds13

About dipropyl 2-heptylbutanedioate

dipropyl 2-heptylbutanedioate (PubChem CID 174805118) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is dipropyl 2-heptylbutanedioate.

Molecular Properties

Compound Namedipropyl 2-heptylbutanedioate
PubChem CID174805118
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namedipropyl 2-heptylbutanedioate
SMILESCCCCCCCC(CC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C17H32O4/c1-4-7-8-9-10-11-15(17(19)21-13-6-3)14-16(18)20-12-5-2/h15H,4-14H2,1-3H3
InChIKeyVBAONHKCUBOCPA-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropyl 2-heptylbutanedioate 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

propyl 2-propyldecanoate
CID 138561183
diethyl 2-octylbutanedioate
CID 15054026
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-heptylbutanedioate?
The IUPAC name of dipropyl 2-heptylbutanedioate (CID 174805118) is dipropyl 2-heptylbutanedioate.
What is the SMILES notation for dipropyl 2-heptylbutanedioate?
The canonical SMILES for dipropyl 2-heptylbutanedioate is CCCCCCCC(CC(=O)OCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-heptylbutanedioate?
The InChIKey is VBAONHKCUBOCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-7-8-9-10-11-15(17(19)21-13-6-3)14-16(18)20-12-5-2/h15H,4-14H2,1-3H3.
What are the key properties of dipropyl 2-heptylbutanedioate?
dipropyl 2-heptylbutanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-heptylbutanedioate is sourced from PubChem (CID 174805118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).