2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid

C27H54O4 — CID 88540706

IUPAC2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC)C(CCCCCC)(CC(O)CO)C(=O)O
InChIInChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-20-24(6-3)27(26(30)31,22-25(29)23-28)21-19-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3,(H,30,31)
InChIKeyJEZVIJVNNYMMLO-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.50
Rot. Bonds23

About 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid

2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid (PubChem CID 88540706) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
PubChem CID88540706
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC)C(CCCCCC)(CC(O)CO)C(=O)O
InChIInChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-20-24(6-3)27(26(30)31,22-25(29)23-28)21-19-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3,(H,30,31)
InChIKeyJEZVIJVNNYMMLO-UHFFFAOYSA-N
XLogP7.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.50
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

propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
CID 88540832
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-ethyl-2-ethylsilyl-2-heptyldecanoic acid
CID 151585922
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
carbonic acid;octane-1,2-diol
CID 87196944
2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
CID 90997561
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
CID 87318467

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid (CID 88540706) is 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid is CCCCCCCCCCCCCC(CC)C(CCCCCC)(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid?
The InChIKey is JEZVIJVNNYMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-7-9-11-12-13-14-15-16-17-18-20-24(6-3)27(26(30)31,22-25(29)23-28)21-19-10-8-5-2/h24-25,28-29H,4-23H2,1-3H3,(H,30,31).
What are the key properties of 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid?
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid has a molecular weight of 442.73 g/mol, XLogP of 7.50, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid is sourced from PubChem (CID 88540706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).