3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol

C30H62O4 — CID 87784731

IUPAC3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C25H50O2.C5H12O2/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;1-5(2,3-6)4-7/h24H,3-23H2,1-2H3,(H,26,27);6-7H,3-4H2,1-2H3
InChIKeyPCGKJHOWAAUDSJ-UHFFFAOYSA-N
MW486.82 g/mol
LogP8.92
Rot. Bonds24

About 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol

3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol (PubChem CID 87784731) has the molecular formula C30H62O4 and a molecular weight of 486.82 g/mol. Its IUPAC name is 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Name3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
PubChem CID87784731
Molecular FormulaC30H62O4
Molecular Weight486.82 g/mol
Exact Mass486.46
IUPAC Name3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O
InChIInChI=1S/C25H50O2.C5H12O2/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;1-5(2,3-6)4-7/h24H,3-23H2,1-2H3,(H,26,27);6-7H,3-4H2,1-2H3
InChIKeyPCGKJHOWAAUDSJ-UHFFFAOYSA-N
XLogP8.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyloctadecanoic acid
CID 18954670
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-heptylpentanedioic acid
CID 14574131
3-ethylhexadecanoic acid
CID 14298660
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87784441
bis(3-ethyloctanoic acid);nickel
CID 176656697
2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
CID 121387968
decanoic acid;2,2-dimethylpropane-1,3-diol
CID 87288017

Frequently Asked Questions

What is the IUPAC name of 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol?
The IUPAC name of 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol (CID 87784731) is 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol?
The canonical SMILES for 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol is CC(C)(CO)CO.CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol?
The InChIKey is PCGKJHOWAAUDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.C5H12O2/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;1-5(2,3-6)4-7/h24H,3-23H2,1-2H3,(H,26,27);6-7H,3-4H2,1-2H3.
What are the key properties of 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol?
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol has a molecular weight of 486.82 g/mol, XLogP of 8.92, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 87784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).