[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate

C25H48O4 — CID 140885315

IUPAC[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCC(C)(C)COC(=O)C(CCC)CCCCC
InChIInChI=1S/C25H48O4/c1-7-11-13-17-21(15-9-3)23(26)28-19-25(5,6)20-29-24(27)22(16-10-4)18-14-12-8-2/h21-22H,7-20H2,1-6H3
InChIKeyCKOZVUYMOXYKHI-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.09
Rot. Bonds18

About [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate

[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate (PubChem CID 140885315) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate
PubChem CID140885315
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)OCC(C)(C)COC(=O)C(CCC)CCCCC
InChIInChI=1S/C25H48O4/c1-7-11-13-17-21(15-9-3)23(26)28-19-25(5,6)20-29-24(27)22(16-10-4)18-14-12-8-2/h21-22H,7-20H2,1-6H3
InChIKeyCKOZVUYMOXYKHI-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate 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

[2,2-dimethyl-3-(2-methylheptacosanoyloxy)propyl] 2-methylheptacosanoate
CID 23526468
propyl 2-propyldecanoate
CID 138561183
hydroxymethyl 2-propyldodecanoate
CID 175526822
2-propylnonanoyl 2-propylnonanoate
CID 54359138
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
tert-butyl 2-propyldecanoate
CID 141018568
methyl 2-propyltetradecanoate
CID 174361538
2-propyldodecaneperoxoic acid
CID 23173793
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate?
The IUPAC name of [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate (CID 140885315) is [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate is CCCCCC(CCC)C(=O)OCC(C)(C)COC(=O)C(CCC)CCCCC.
What is the InChIKey of [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate?
The InChIKey is CKOZVUYMOXYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-7-11-13-17-21(15-9-3)23(26)28-19-25(5,6)20-29-24(27)22(16-10-4)18-14-12-8-2/h21-22H,7-20H2,1-6H3.
What are the key properties of [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate?
[2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate has a molecular weight of 412.66 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-propylheptanoyloxy)propyl] 2-propylheptanoate is sourced from PubChem (CID 140885315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).