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

C15H32O4 — CID 87288017

IUPACdecanoic acid;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyMFMCGVABIQQSMG-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.21
Rot. Bonds10

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

decanoic acid;2,2-dimethylpropane-1,3-diol (PubChem CID 87288017) has the molecular formula C15H32O4 and a molecular weight of 276.42 g/mol. Its IUPAC name is decanoic acid;2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Namedecanoic acid;2,2-dimethylpropane-1,3-diol
PubChem CID87288017
Molecular FormulaC15H32O4
Molecular Weight276.42 g/mol
Exact Mass276.23
IUPAC Namedecanoic acid;2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyMFMCGVABIQQSMG-UHFFFAOYSA-N
XLogP3.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze decanoic acid;2,2-dimethylpropane-1,3-diol 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-dimethylpropane-1,3-diol;bis(icosanoic acid)
CID 121387968
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161

Frequently Asked Questions

What is the IUPAC name of decanoic acid;2,2-dimethylpropane-1,3-diol?
The IUPAC name of decanoic acid;2,2-dimethylpropane-1,3-diol (CID 87288017) is decanoic acid;2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for decanoic acid;2,2-dimethylpropane-1,3-diol?
The canonical SMILES for decanoic acid;2,2-dimethylpropane-1,3-diol is CC(C)(CO)CO.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;2,2-dimethylpropane-1,3-diol?
The InChIKey is MFMCGVABIQQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);6-7H,3-4H2,1-2H3.
What are the key properties of decanoic acid;2,2-dimethylpropane-1,3-diol?
decanoic acid;2,2-dimethylpropane-1,3-diol has a molecular weight of 276.42 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 87288017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).