2,2-diheptyl-4-propan-2-ylhexadecanedioic acid

C33H64O4 — CID 174745219

IUPAC2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
SMILESCCCCCCCC(CCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C33H64O4/c1-5-7-9-18-22-26-33(32(36)37,27-23-19-10-8-6-2)28-30(29(3)4)24-20-16-14-12-11-13-15-17-21-25-31(34)35/h29-30H,5-28H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyVOVUDEJEUVECSX-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.82
Rot. Bonds28

About 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid

2,2-diheptyl-4-propan-2-ylhexadecanedioic acid (PubChem CID 174745219) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid.

Molecular Properties

Compound Name2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
PubChem CID174745219
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
SMILESCCCCCCCC(CCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C33H64O4/c1-5-7-9-18-22-26-33(32(36)37,27-23-19-10-8-6-2)28-30(29(3)4)24-20-16-14-12-11-13-15-17-21-25-31(34)35/h29-30H,5-28H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyVOVUDEJEUVECSX-UHFFFAOYSA-N
XLogP10.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid 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-dioctyl-4-propan-2-ylhexadecanedioic acid
CID 174745082
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
CID 91415468
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2-butyl-2-(2-methyloctyl)tetradecanoic acid
CID 170305090
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-dipentylhexanedioic acid
CID 87342784

Frequently Asked Questions

What is the IUPAC name of 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid?
The IUPAC name of 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid (CID 174745219) is 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid.
What is the SMILES notation for 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid?
The canonical SMILES for 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid is CCCCCCCC(CCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid?
The InChIKey is VOVUDEJEUVECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-5-7-9-18-22-26-33(32(36)37,27-23-19-10-8-6-2)28-30(29(3)4)24-20-16-14-12-11-13-15-17-21-25-31(34)35/h29-30H,5-28H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid?
2,2-diheptyl-4-propan-2-ylhexadecanedioic acid has a molecular weight of 524.87 g/mol, XLogP of 10.82, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diheptyl-4-propan-2-ylhexadecanedioic acid is sourced from PubChem (CID 174745219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).