2-propylnonanoyl 2-propylnonanoate

C24H46O3 — CID 54359138

IUPAC2-propylnonanoyl 2-propylnonanoate
SMILESCCCCCCCC(CCC)C(=O)OC(=O)C(CCC)CCCCCCC
InChIInChI=1S/C24H46O3/c1-5-9-11-13-15-19-21(17-7-3)23(25)27-24(26)22(18-8-4)20-16-14-12-10-6-2/h21-22H,5-20H2,1-4H3
InChIKeyULFSSDLQOFRGTD-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.61
Rot. Bonds18

About 2-propylnonanoyl 2-propylnonanoate

2-propylnonanoyl 2-propylnonanoate (PubChem CID 54359138) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-propylnonanoyl 2-propylnonanoate.

Molecular Properties

Compound Name2-propylnonanoyl 2-propylnonanoate
PubChem CID54359138
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name2-propylnonanoyl 2-propylnonanoate
SMILESCCCCCCCC(CCC)C(=O)OC(=O)C(CCC)CCCCCCC
InChIInChI=1S/C24H46O3/c1-5-9-11-13-15-19-21(17-7-3)23(25)27-24(26)22(18-8-4)20-16-14-12-10-6-2/h21-22H,5-20H2,1-4H3
InChIKeyULFSSDLQOFRGTD-UHFFFAOYSA-N
XLogP7.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-propylnonanoyl 2-propylnonanoate 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

2-propylpentanoyl 2-propylpentanoate
CID 10923624
methyl 2-propyltetradecanoate
CID 174361538
2-propyldodecaneperoxoic acid
CID 23173793
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
propyl 2-propyldecanoate
CID 138561183
hydroxymethyl 2-propyldodecanoate
CID 175526822
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
heptanoyl 2-octyldodecanoate
CID 135235632
tert-butyl 2-propyldecanoate
CID 141018568
tetradecanoyl 2-hexyldecanoate
CID 175257900
propanoyl 2-butylheptanoate
CID 146464284

Frequently Asked Questions

What is the IUPAC name of 2-propylnonanoyl 2-propylnonanoate?
The IUPAC name of 2-propylnonanoyl 2-propylnonanoate (CID 54359138) is 2-propylnonanoyl 2-propylnonanoate.
What is the SMILES notation for 2-propylnonanoyl 2-propylnonanoate?
The canonical SMILES for 2-propylnonanoyl 2-propylnonanoate is CCCCCCCC(CCC)C(=O)OC(=O)C(CCC)CCCCCCC.
What is the InChIKey of 2-propylnonanoyl 2-propylnonanoate?
The InChIKey is ULFSSDLQOFRGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-5-9-11-13-15-19-21(17-7-3)23(25)27-24(26)22(18-8-4)20-16-14-12-10-6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of 2-propylnonanoyl 2-propylnonanoate?
2-propylnonanoyl 2-propylnonanoate has a molecular weight of 382.63 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylnonanoyl 2-propylnonanoate is sourced from PubChem (CID 54359138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).