3-hydroxy-5,5-dimethyl-2-propylhexanoic acid

C11H22O3 — CID 83043371

IUPAC3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(O)CC(C)(C)C
InChIInChI=1S/C11H22O3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeySPDBANWRNIHOAW-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.28
Rot. Bonds5

About 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid

3-hydroxy-5,5-dimethyl-2-propylhexanoic acid (PubChem CID 83043371) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
PubChem CID83043371
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
SMILESCCCC(C(=O)O)C(O)CC(C)(C)C
InChIInChI=1S/C11H22O3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
InChIKeySPDBANWRNIHOAW-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-1-hydroxyethyl)pentanoic acid
CID 87961600
2-[(1R)-2-chloro-1-hydroxyethyl]pentanoic acid
CID 18610885
2-(2,2-dimethylheptan-4-yl)propanedioic acid
CID 166748361
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
ethane;2-propan-2-ylpentanoic acid
CID 175540570
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
3-methyl-2-propylpentanoic acid
CID 54305821
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid (CID 83043371) is 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid is CCCC(C(=O)O)C(O)CC(C)(C)C.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid?
The InChIKey is SPDBANWRNIHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-6-8(10(13)14)9(12)7-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid?
3-hydroxy-5,5-dimethyl-2-propylhexanoic acid has a molecular weight of 202.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-propylhexanoic acid is sourced from PubChem (CID 83043371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).