2-(3-hydroxypropyl)hexanedioic acid

C9H16O5 — CID 22731110

IUPAC2-(3-hydroxypropyl)hexanedioic acid
SMILESO=C(O)CCCC(CCCO)C(=O)O
InChIInChI=1S/C9H16O5/c10-6-2-4-7(9(13)14)3-1-5-8(11)12/h7,10H,1-6H2,(H,11,12)(H,13,14)
InChIKeyNEAOEECOXFVVTM-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.71
Rot. Bonds8

About 2-(3-hydroxypropyl)hexanedioic acid

2-(3-hydroxypropyl)hexanedioic acid (PubChem CID 22731110) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)hexanedioic acid.

Molecular Properties

Compound Name2-(3-hydroxypropyl)hexanedioic acid
PubChem CID22731110
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-(3-hydroxypropyl)hexanedioic acid
SMILESO=C(O)CCCC(CCCO)C(=O)O
InChIInChI=1S/C9H16O5/c10-6-2-4-7(9(13)14)3-1-5-8(11)12/h7,10H,1-6H2,(H,11,12)(H,13,14)
InChIKeyNEAOEECOXFVVTM-UHFFFAOYSA-N
XLogP0.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

henicosane-1,11,21-tricarboxylic acid
CID 12632759
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285
2-(bromomethyl)hexanedioic acid
CID 18533041
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-(3-hydroxybutyl)hexanedioic acid
CID 134209851
2-(3-hydroxypropyl)-16-methylheptadecanoic acid
CID 130475674
2-(5-hydroxyheptyl)hexanedioic acid
CID 134209805
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-decyldecanedioic acid
CID 154173290
2-octyltetradecanedioic acid
CID 21327661

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)hexanedioic acid?
The IUPAC name of 2-(3-hydroxypropyl)hexanedioic acid (CID 22731110) is 2-(3-hydroxypropyl)hexanedioic acid.
What is the SMILES notation for 2-(3-hydroxypropyl)hexanedioic acid?
The canonical SMILES for 2-(3-hydroxypropyl)hexanedioic acid is O=C(O)CCCC(CCCO)C(=O)O.
What is the InChIKey of 2-(3-hydroxypropyl)hexanedioic acid?
The InChIKey is NEAOEECOXFVVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c10-6-2-4-7(9(13)14)3-1-5-8(11)12/h7,10H,1-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-(3-hydroxypropyl)hexanedioic acid?
2-(3-hydroxypropyl)hexanedioic acid has a molecular weight of 204.22 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)hexanedioic acid is sourced from PubChem (CID 22731110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).