2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate

C18H38O6 — CID 158250624

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
SMILESCCCCCCCCCCOC(=O)CC.OCC(CO)(CO)CO
InChIInChI=1S/C13H26O2.C5H12O4/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2;6-1-5(2-7,3-8)4-9/h3-12H2,1-2H3;6-9H,1-4H2
InChIKeyGGRAEYZSAAHPJT-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.02
Rot. Bonds14

About 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate

2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate (PubChem CID 158250624) has the molecular formula C18H38O6 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
PubChem CID158250624
Molecular FormulaC18H38O6
Molecular Weight350.50 g/mol
Exact Mass350.27
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
SMILESCCCCCCCCCCOC(=O)CC.OCC(CO)(CO)CO
InChIInChI=1S/C13H26O2.C5H12O4/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2;6-1-5(2-7,3-8)4-9/h3-12H2,1-2H3;6-9H,1-4H2
InChIKeyGGRAEYZSAAHPJT-UHFFFAOYSA-N
XLogP2.02
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl propanoate;hydrofluoride
CID 174645674
octyl propanoate;propanoic acid
CID 87090257
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
14-propanoyloxytetradecyl propanoate
CID 100931915
azane;dodecyl propanoate;propanoic acid
CID 87327250
hexacosyl 2-hydroxyacetate
CID 156789960
9-hydroxynonyl propanoate
CID 90020173
5,5-dimethyldecyl propanoate
CID 155717972
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
CID 157244927
2,2-bis(hydroxymethyl)propane-1,3-diol;hexadecanoyl octadecanoate
CID 175019515
butane-2,3-diol;pentyl propanoate
CID 21327819

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate (CID 158250624) is 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate is CCCCCCCCCCOC(=O)CC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate?
The InChIKey is GGRAEYZSAAHPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C5H12O4/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2;6-1-5(2-7,3-8)4-9/h3-12H2,1-2H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate has a molecular weight of 350.50 g/mol, XLogP of 2.02, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate is sourced from PubChem (CID 158250624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).