4-(hydroxymethyl)-2,4-dimethylhexanoic acid

C9H18O3 — CID 20734605

IUPAC4-(hydroxymethyl)-2,4-dimethylhexanoic acid
SMILESCCC(C)(CO)CC(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-4-9(3,6-10)5-7(2)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyPVCAFSYELFKUTC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.51
Rot. Bonds5

About 4-(hydroxymethyl)-2,4-dimethylhexanoic acid

4-(hydroxymethyl)-2,4-dimethylhexanoic acid (PubChem CID 20734605) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,4-dimethylhexanoic acid
PubChem CID20734605
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-(hydroxymethyl)-2,4-dimethylhexanoic acid
SMILESCCC(C)(CO)CC(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-4-9(3,6-10)5-7(2)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12)
InChIKeyPVCAFSYELFKUTC-UHFFFAOYSA-N
XLogP1.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-methylpentane-1,4-diol
CID 57298661
acetic acid;2-ethyl-2-methylpropane-1,3-diol
CID 71375567
(2R)-4-hydroxy-2,4-dimethylpentanoic acid
CID 168758888
1-methylpentane-1,3,3-tricarboxylic acid
CID 23423170
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
4-amino-2,4-dimethylpentanoic acid
CID 20501045
5-formyl-2,4,4-trimethylheptanoic acid
CID 58489206
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801
ethane;2-methylbutanoic acid
CID 87621166
CID 88513173
CID 88513173

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,4-dimethylhexanoic acid?
The IUPAC name of 4-(hydroxymethyl)-2,4-dimethylhexanoic acid (CID 20734605) is 4-(hydroxymethyl)-2,4-dimethylhexanoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2,4-dimethylhexanoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2,4-dimethylhexanoic acid is CCC(C)(CO)CC(C)C(=O)O.
What is the InChIKey of 4-(hydroxymethyl)-2,4-dimethylhexanoic acid?
The InChIKey is PVCAFSYELFKUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-9(3,6-10)5-7(2)8(11)12/h7,10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-(hydroxymethyl)-2,4-dimethylhexanoic acid?
4-(hydroxymethyl)-2,4-dimethylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,4-dimethylhexanoic acid is sourced from PubChem (CID 20734605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).