2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate

C21H44O6 — CID 159507020

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCOC(=O)CO
InChIInChI=1S/C15H30O3.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16;1-2-6(3-7,4-8)5-9/h16H,2-14H2,1H3;7-9H,2-5H2,1H3
InChIKeyMACUVPBZSZGVBG-UHFFFAOYSA-N
MW392.58 g/mol
LogP3.19
Rot. Bonds17

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate (PubChem CID 159507020) has the molecular formula C21H44O6 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
PubChem CID159507020
Molecular FormulaC21H44O6
Molecular Weight392.58 g/mol
Exact Mass392.31
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
SMILESCCC(CO)(CO)CO.CCCCCCCCCCCCCOC(=O)CO
InChIInChI=1S/C15H30O3.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16;1-2-6(3-7,4-8)5-9/h16H,2-14H2,1H3;7-9H,2-5H2,1H3
InChIKeyMACUVPBZSZGVBG-UHFFFAOYSA-N
XLogP3.19
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.19
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

hexacosyl 2-hydroxyacetate
CID 156789960
CID 87119570
CID 87119570
sodium;hydride;tetradecyl 2-hydroxyacetate
CID 174584352
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
6-butoxyhexyl 2-hydroxyacetate
CID 151151015
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
butane;dodecyl butanoate
CID 91569021
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate (CID 159507020) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate is CCC(CO)(CO)CO.CCCCCCCCCCCCCOC(=O)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate?
The InChIKey is MACUVPBZSZGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14-16;1-2-6(3-7,4-8)5-9/h16H,2-14H2,1H3;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate has a molecular weight of 392.58 g/mol, XLogP of 3.19, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate is sourced from PubChem (CID 159507020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).