2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid

C35H70O4 — CID 154631851

IUPAC2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)O)C(O)O
InChIInChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(36)37,34(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3,(H,38,39)
InChIKeyUDRGMWPKAIBXNN-UHFFFAOYSA-N
MW554.94 g/mol
LogP11.11
Rot. Bonds32

About 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid

2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid (PubChem CID 154631851) has the molecular formula C35H70O4 and a molecular weight of 554.94 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid.

Molecular Properties

Compound Name2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
PubChem CID154631851
Molecular FormulaC35H70O4
Molecular Weight554.94 g/mol
Exact Mass554.53
IUPAC Name2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)O)C(O)O
InChIInChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(36)37,34(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3,(H,38,39)
InChIKeyUDRGMWPKAIBXNN-UHFFFAOYSA-N
XLogP11.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 511.11
H-Bond Donors ≤ 53
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'}

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Related Compounds

2,3-dibutyl-2-octyldecanoic acid
CID 87603742
3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-hydroxy-2-methylheptadecanoic acid
CID 19591844

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid?
The IUPAC name of 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid (CID 154631851) is 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid.
What is the SMILES notation for 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid?
The canonical SMILES for 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)O)C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid?
The InChIKey is UDRGMWPKAIBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(36)37,34(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3,(H,38,39).
What are the key properties of 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid?
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid has a molecular weight of 554.94 g/mol, XLogP of 11.11, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid is sourced from PubChem (CID 154631851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).