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

C9H16NaO3+ — CID 162368007

IUPACsodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(CO)CCCCC1.[Na+]
InChIInChI=1S/C9H16O3.Na/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h10H,1-7H2,(H,11,12);/q;+1
InChIKeyYPKROQTVZNJPNX-UHFFFAOYSA-N
MW195.21 g/mol
LogP-1.59
Rot. Bonds3

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

sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid (PubChem CID 162368007) has the molecular formula C9H16NaO3+ and a molecular weight of 195.21 g/mol. Its IUPAC name is sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Namesodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
PubChem CID162368007
Molecular FormulaC9H16NaO3+
Molecular Weight195.21 g/mol
Exact Mass195.10
IUPAC Namesodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(CO)CCCCC1.[Na+]
InChIInChI=1S/C9H16O3.Na/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h10H,1-7H2,(H,11,12);/q;+1
InChIKeyYPKROQTVZNJPNX-UHFFFAOYSA-N
XLogP-1.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
CID 23675742
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
carbanide;[1-(carboxymethyl)cyclohexyl]methylazanide;tungsten(2+)
CID 145459251
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
2-[1-(methoxymethyl)cyclohexyl]acetic acid
CID 115017080
sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
CID 173180921
2-[1-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 107846666
ethane;2-[1-(2-oxopropyl)cyclopentyl]acetic acid
CID 143530710
2-[1-(2-nitrosoethyl)cyclohexyl]acetic acid
CID 142143669

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The IUPAC name of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid (CID 162368007) is sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid is O=C(O)CC1(CO)CCCCC1.[Na+].
What is the InChIKey of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
The InChIKey is YPKROQTVZNJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.Na/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h10H,1-7H2,(H,11,12);/q;+1.
What are the key properties of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid?
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid has a molecular weight of 195.21 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 162368007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).