2-[1-(hydroxymethyl)cyclohexyl]acetic acid

C9H16O3 — CID 23444

💊View drug profile → sodium hexacyclonate
IUPAC2-[1-(hydroxymethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(CO)CCCCC1
InChIInChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)
InChIKeyWMJPAYUKEVEBCN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.40
Rot. Bonds3

About 2-[1-(hydroxymethyl)cyclohexyl]acetic acid

2-[1-(hydroxymethyl)cyclohexyl]acetic acid (PubChem CID 23444) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)cyclohexyl]acetic acid
PubChem CID23444
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[1-(hydroxymethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(CO)CCCCC1
InChIInChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12)
InChIKeyWMJPAYUKEVEBCN-UHFFFAOYSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Carboxycyclohexaneacetic acid
CID 260003
Hexacyclonate Sodium
CID 23675742
4-(Hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 301131
1-Ethylcyclohexane-1-carboxylic acid
CID 549719
2-(1-Methylcyclohexyl)acetic acid
CID 13697885
1-Propylcyclohexane-1-carboxylic acid
CID 21888994
1-tert-Butylcyclohexane-1-carboxylic acid
CID 185606
Methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 14093555
cyclohexaneacetic acid, 1-(2-hydroxyethyl)-, sodium salt
CID 23681624
cyclohexanecarboxylic acid, 1-(2-hydroxyethyl)-, sodium salt
CID 23681625
Cyclohexanecarboxylic acid, 1-(2-hydroxypropyl)-, sodium salt
CID 23681626
1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid
CID 10488751

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]acetic acid (CID 23444) is 2-[1-(hydroxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(hydroxymethyl)cyclohexyl]acetic acid is O=C(O)CC1(CO)CCCCC1.
What is the InChIKey of 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The InChIKey is WMJPAYUKEVEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-7-9(6-8(11)12)4-2-1-3-5-9/h10H,1-7H2,(H,11,12).
What are the key properties of 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
2-[1-(hydroxymethyl)cyclohexyl]acetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 23444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).