7-hydroxy-7-methyldodecanoic acid

C13H26O3 — CID 21420590

IUPAC7-hydroxy-7-methyldodecanoic acid
SMILESCCCCCC(C)(O)CCCCCC(=O)O
InChIInChI=1S/C13H26O3/c1-3-4-7-10-13(2,16)11-8-5-6-9-12(14)15/h16H,3-11H2,1-2H3,(H,14,15)
InChIKeyPGKPAFHKTLCGEJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.35
Rot. Bonds10

About 7-hydroxy-7-methyldodecanoic acid

7-hydroxy-7-methyldodecanoic acid (PubChem CID 21420590) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 7-hydroxy-7-methyldodecanoic acid.

Molecular Properties

Compound Name7-hydroxy-7-methyldodecanoic acid
PubChem CID21420590
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name7-hydroxy-7-methyldodecanoic acid
SMILESCCCCCC(C)(O)CCCCCC(=O)O
InChIInChI=1S/C13H26O3/c1-3-4-7-10-13(2,16)11-8-5-6-9-12(14)15/h16H,3-11H2,1-2H3,(H,14,15)
InChIKeyPGKPAFHKTLCGEJ-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexanoic acid;2-methylpropan-2-ol
CID 161308342
4-hydroxy-4-methyloctanoic acid
CID 18462846
calcium;dodecanoic acid;hydride
CID 172998116
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;bis(octanoic acid)
CID 174951959
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
docosanoic acid;tetradecane
CID 157248197

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyldodecanoic acid?
The IUPAC name of 7-hydroxy-7-methyldodecanoic acid (CID 21420590) is 7-hydroxy-7-methyldodecanoic acid.
What is the SMILES notation for 7-hydroxy-7-methyldodecanoic acid?
The canonical SMILES for 7-hydroxy-7-methyldodecanoic acid is CCCCCC(C)(O)CCCCCC(=O)O.
What is the InChIKey of 7-hydroxy-7-methyldodecanoic acid?
The InChIKey is PGKPAFHKTLCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-7-10-13(2,16)11-8-5-6-9-12(14)15/h16H,3-11H2,1-2H3,(H,14,15).
What are the key properties of 7-hydroxy-7-methyldodecanoic acid?
7-hydroxy-7-methyldodecanoic acid has a molecular weight of 230.35 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyldodecanoic acid is sourced from PubChem (CID 21420590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).