sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate

C9H15NaO3 — CID 23675742

IUPACsodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
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/p-1
InChIKeyYPKROQTVZNJPNX-UHFFFAOYSA-M
MW194.21 g/mol
LogP-2.93
Rot. Bonds3

About sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate

sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate (PubChem CID 23675742) has the molecular formula C9H15NaO3 and a molecular weight of 194.21 g/mol. Its IUPAC name is sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namesodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
PubChem CID23675742
Molecular FormulaC9H15NaO3
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Namesodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
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/p-1
InChIKeyYPKROQTVZNJPNX-UHFFFAOYSA-M
XLogP-2.93
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate
CID 139197548
2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate
CID 139058202
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
tris([1-(hydroxymethyl)cyclodecyl]methanol);prop-2-enoic acid
CID 66920512
[1-[1-(hydroxymethyl)cyclononyl]cyclononyl]methanol;bis(2-methylprop-2-enoic acid)
CID 158295547
[1-(fluoromethyl)cycloheptyl]methanol
CID 84764269
(1-ethylcycloheptyl)methanol
CID 56982411
butanoic acid;[1-(hydroxymethyl)cyclohexyl]methanol
CID 67588053
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate?
The IUPAC name of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate (CID 23675742) is sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate.
What is the SMILES notation for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate?
The canonical SMILES for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate is O=C([O-])CC1(CO)CCCCC1.[Na+].
What is the InChIKey of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate?
The InChIKey is YPKROQTVZNJPNX-UHFFFAOYSA-M. 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/p-1.
What are the key properties of sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate?
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate has a molecular weight of 194.21 g/mol, XLogP of -2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate is sourced from PubChem (CID 23675742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).