18-hydroxy-2-(6-methylheptyl)octadecanoic acid

C26H52O3 — CID 54382083

IUPAC18-hydroxy-2-(6-methylheptyl)octadecanoic acid
SMILESCC(C)CCCCCC(CCCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C26H52O3/c1-24(2)20-16-15-18-22-25(26(28)29)21-17-13-11-9-7-5-3-4-6-8-10-12-14-19-23-27/h24-25,27H,3-23H2,1-2H3,(H,28,29)
InChIKeyIJCVQOHOGKOFDS-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.14
Rot. Bonds23

About 18-hydroxy-2-(6-methylheptyl)octadecanoic acid

18-hydroxy-2-(6-methylheptyl)octadecanoic acid (PubChem CID 54382083) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 18-hydroxy-2-(6-methylheptyl)octadecanoic acid.

Molecular Properties

Compound Name18-hydroxy-2-(6-methylheptyl)octadecanoic acid
PubChem CID54382083
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name18-hydroxy-2-(6-methylheptyl)octadecanoic acid
SMILESCC(C)CCCCCC(CCCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C26H52O3/c1-24(2)20-16-15-18-22-25(26(28)29)21-17-13-11-9-7-5-3-4-6-8-10-12-14-19-23-27/h24-25,27H,3-23H2,1-2H3,(H,28,29)
InChIKeyIJCVQOHOGKOFDS-UHFFFAOYSA-N
XLogP8.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-hydroxy-2-(6-methylheptyl)octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-(10-hydroxydecyl)icosanoic acid
CID 87534717
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
alumane;6-methylheptan-1-ol
CID 174615736
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
2,8-bis(6-methylheptyl)decanedioic acid
CID 57162444
2-(2-methoxyethyl)-8-methylnonanoic acid
CID 134561525

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-2-(6-methylheptyl)octadecanoic acid?
The IUPAC name of 18-hydroxy-2-(6-methylheptyl)octadecanoic acid (CID 54382083) is 18-hydroxy-2-(6-methylheptyl)octadecanoic acid.
What is the SMILES notation for 18-hydroxy-2-(6-methylheptyl)octadecanoic acid?
The canonical SMILES for 18-hydroxy-2-(6-methylheptyl)octadecanoic acid is CC(C)CCCCCC(CCCCCCCCCCCCCCCCO)C(=O)O.
What is the InChIKey of 18-hydroxy-2-(6-methylheptyl)octadecanoic acid?
The InChIKey is IJCVQOHOGKOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-24(2)20-16-15-18-22-25(26(28)29)21-17-13-11-9-7-5-3-4-6-8-10-12-14-19-23-27/h24-25,27H,3-23H2,1-2H3,(H,28,29).
What are the key properties of 18-hydroxy-2-(6-methylheptyl)octadecanoic acid?
18-hydroxy-2-(6-methylheptyl)octadecanoic acid has a molecular weight of 412.70 g/mol, XLogP of 8.14, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-2-(6-methylheptyl)octadecanoic acid is sourced from PubChem (CID 54382083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).