2,2-didecoxypropanoic acid

C23H46O4 — CID 101272673

IUPAC2,2-didecoxypropanoic acid
SMILESCCCCCCCCCCOC(C)(OCCCCCCCCCC)C(=O)O
InChIInChI=1S/C23H46O4/c1-4-6-8-10-12-14-16-18-20-26-23(3,22(24)25)27-21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3,(H,24,25)
InChIKeyQBKMMJVCNGOPLU-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.10
Rot. Bonds21

About 2,2-didecoxypropanoic acid

2,2-didecoxypropanoic acid (PubChem CID 101272673) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2,2-didecoxypropanoic acid.

Molecular Properties

Compound Name2,2-didecoxypropanoic acid
PubChem CID101272673
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2,2-didecoxypropanoic acid
SMILESCCCCCCCCCCOC(C)(OCCCCCCCCCC)C(=O)O
InChIInChI=1S/C23H46O4/c1-4-6-8-10-12-14-16-18-20-26-23(3,22(24)25)27-21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3,(H,24,25)
InChIKeyQBKMMJVCNGOPLU-UHFFFAOYSA-N
XLogP7.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-didecoxypropanoic 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-hexoxy-2-methylpropanoic acid
CID 114989010
3,3-dipentoxybutan-2-one
CID 163406006
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-decoxy-2-ethylbutanoic acid
CID 138578040
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
propan-2-yl 2,2-didodecoxypropanoate
CID 20559771
2-dodecoxy-2-sulfopropanoic acid
CID 174750625
3-hexoxy-3-methylbutan-2-one
CID 164846460
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
azane;2-dodecoxypropan-2-ol
CID 87960511

Frequently Asked Questions

What is the IUPAC name of 2,2-didecoxypropanoic acid?
The IUPAC name of 2,2-didecoxypropanoic acid (CID 101272673) is 2,2-didecoxypropanoic acid.
What is the SMILES notation for 2,2-didecoxypropanoic acid?
The canonical SMILES for 2,2-didecoxypropanoic acid is CCCCCCCCCCOC(C)(OCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2-didecoxypropanoic acid?
The InChIKey is QBKMMJVCNGOPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-4-6-8-10-12-14-16-18-20-26-23(3,22(24)25)27-21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3,(H,24,25).
What are the key properties of 2,2-didecoxypropanoic acid?
2,2-didecoxypropanoic acid has a molecular weight of 386.62 g/mol, XLogP of 7.10, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-didecoxypropanoic acid is sourced from PubChem (CID 101272673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).