2,2-dioctyl-4-propan-2-ylhexadecanedioic acid

C35H68O4 — CID 174745082

IUPAC2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C35H68O4/c1-5-7-9-11-20-24-28-35(34(38)39,29-25-21-12-10-8-6-2)30-32(31(3)4)26-22-18-16-14-13-15-17-19-23-27-33(36)37/h31-32H,5-30H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyDBLQBCJHNJPOQF-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.60
Rot. Bonds30

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

2,2-dioctyl-4-propan-2-ylhexadecanedioic acid (PubChem CID 174745082) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid.

Molecular Properties

Compound Name2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
PubChem CID174745082
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Name2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C35H68O4/c1-5-7-9-11-20-24-28-35(34(38)39,29-25-21-12-10-8-6-2)30-32(31(3)4)26-22-18-16-14-13-15-17-19-23-27-33(36)37/h31-32H,5-30H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyDBLQBCJHNJPOQF-UHFFFAOYSA-N
XLogP11.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
CID 174745219
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
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-dioctyl-4-propan-2-ylhexadecanedioic acid?
The IUPAC name of 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid (CID 174745082) is 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid.
What is the SMILES notation for 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid?
The canonical SMILES for 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid is CCCCCCCCC(CCCCCCCC)(CC(CCCCCCCCCCCC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid?
The InChIKey is DBLQBCJHNJPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-5-7-9-11-20-24-28-35(34(38)39,29-25-21-12-10-8-6-2)30-32(31(3)4)26-22-18-16-14-13-15-17-19-23-27-33(36)37/h31-32H,5-30H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid?
2,2-dioctyl-4-propan-2-ylhexadecanedioic acid has a molecular weight of 552.93 g/mol, XLogP of 11.60, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctyl-4-propan-2-ylhexadecanedioic acid is sourced from PubChem (CID 174745082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).