3-(hydroxymethyl)-6,6-dimethylheptanoic acid

C10H20O3 — CID 157483134

IUPAC3-(hydroxymethyl)-6,6-dimethylheptanoic acid
SMILESCC(C)(C)CCC(CO)CC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,3)5-4-8(7-11)6-9(12)13/h8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyHLVPFEGFMDVOKQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.90
Rot. Bonds5

About 3-(hydroxymethyl)-6,6-dimethylheptanoic acid

3-(hydroxymethyl)-6,6-dimethylheptanoic acid (PubChem CID 157483134) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-6,6-dimethylheptanoic acid
PubChem CID157483134
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3-(hydroxymethyl)-6,6-dimethylheptanoic acid
SMILESCC(C)(C)CCC(CO)CC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,3)5-4-8(7-11)6-9(12)13/h8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyHLVPFEGFMDVOKQ-UHFFFAOYSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
5-chloro-3-(hydroxymethyl)pentanoic acid
CID 174605220
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
[3-hydroxy-2-(hydroxymethyl)propyl] 5,5-dimethyl-2-propan-2-ylhexanoate;methane
CID 161379899
methyl (6R)-6-(hydroxymethyl)-9,9-dimethyldecanoate
CID 118887574
(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
CID 174505230
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
CID 174968731
4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
2,5,5-trimethylhexan-1-ol
CID 3020914
3-(acetyloxymethyl)-4-hydroxybutanoic acid
CID 87535769
2-(6,6-dimethylheptyl)-8,8-dimethylnonan-1-ol
CID 129034366

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6,6-dimethylheptanoic acid?
The IUPAC name of 3-(hydroxymethyl)-6,6-dimethylheptanoic acid (CID 157483134) is 3-(hydroxymethyl)-6,6-dimethylheptanoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-6,6-dimethylheptanoic acid?
The canonical SMILES for 3-(hydroxymethyl)-6,6-dimethylheptanoic acid is CC(C)(C)CCC(CO)CC(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-6,6-dimethylheptanoic acid?
The InChIKey is HLVPFEGFMDVOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-10(2,3)5-4-8(7-11)6-9(12)13/h8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-6,6-dimethylheptanoic acid?
3-(hydroxymethyl)-6,6-dimethylheptanoic acid has a molecular weight of 188.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6,6-dimethylheptanoic acid is sourced from PubChem (CID 157483134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).