(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid

C16H32O4 — CID 10924204

IUPAC(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
SMILESCCCCCCCCC[C@@](O)(CO)CC[C@@H](C)C(=O)O
InChIInChI=1S/C16H32O4/c1-3-4-5-6-7-8-9-11-16(20,13-17)12-10-14(2)15(18)19/h14,17,20H,3-13H2,1-2H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyCXPGERDAOAFZJT-ZBFHGGJFSA-N
MW288.43 g/mol
LogP3.35
Rot. Bonds13

About (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid

(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid (PubChem CID 10924204) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
PubChem CID10924204
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
SMILESCCCCCCCCC[C@@](O)(CO)CC[C@@H](C)C(=O)O
InChIInChI=1S/C16H32O4/c1-3-4-5-6-7-8-9-11-16(20,13-17)12-10-14(2)15(18)19/h14,17,20H,3-13H2,1-2H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyCXPGERDAOAFZJT-ZBFHGGJFSA-N
XLogP3.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid?
The IUPAC name of (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid (CID 10924204) is (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid.
What is the SMILES notation for (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid?
The canonical SMILES for (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid is CCCCCCCCC[C@@](O)(CO)CC[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid?
The InChIKey is CXPGERDAOAFZJT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H32O4/c1-3-4-5-6-7-8-9-11-16(20,13-17)12-10-14(2)15(18)19/h14,17,20H,3-13H2,1-2H3,(H,18,19)/t14-,16+/m1/s1.
What are the key properties of (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid?
(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid has a molecular weight of 288.43 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid is sourced from PubChem (CID 10924204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).