3-hydroxy-3,6-dimethyl-2-propylheptanoic acid

C12H24O3 — CID 83042761

IUPAC3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
SMILESCCCC(C(=O)O)C(C)(O)CCC(C)C
InChIInChI=1S/C12H24O3/c1-5-6-10(11(13)14)12(4,15)8-7-9(2)3/h9-10,15H,5-8H2,1-4H3,(H,13,14)
InChIKeyOIUVFSOKLQWVRH-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.67
Rot. Bonds7

About 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid

3-hydroxy-3,6-dimethyl-2-propylheptanoic acid (PubChem CID 83042761) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
PubChem CID83042761
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
SMILESCCCC(C(=O)O)C(C)(O)CCC(C)C
InChIInChI=1S/C12H24O3/c1-5-6-10(11(13)14)12(4,15)8-7-9(2)3/h9-10,15H,5-8H2,1-4H3,(H,13,14)
InChIKeyOIUVFSOKLQWVRH-UHFFFAOYSA-N
XLogP2.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-propyl-4-silylpentanoic acid
CID 173117669
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-hydroxy-2,3-bis(4-methylpentyl)butanedioic acid
CID 22274740
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
1,1-difluoro-2,5-dimethylhexan-2-ol
CID 80605590
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137
tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
CID 66338731
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-ethyl-2,5-dimethylhexanoic acid;λ2-stannane
CID 173040977
2,5,8-trimethylnonan-5-ol
CID 58574498

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid?
The IUPAC name of 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid (CID 83042761) is 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid.
What is the SMILES notation for 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid?
The canonical SMILES for 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid is CCCC(C(=O)O)C(C)(O)CCC(C)C.
What is the InChIKey of 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid?
The InChIKey is OIUVFSOKLQWVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-10(11(13)14)12(4,15)8-7-9(2)3/h9-10,15H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid?
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid has a molecular weight of 216.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,6-dimethyl-2-propylheptanoic acid is sourced from PubChem (CID 83042761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).