2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate

C9H31NO9 — CID 139197548

IUPAC2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate
SMILESO.O.O.O.O.O.O.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.7H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;;;;;;/h1-7,10H2,(H,11,12);7*1H2
InChIKeyPUUQQSLFBJYSHX-UHFFFAOYSA-N
MW297.35 g/mol
LogP-6.45
Rot. Bonds3

About 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate

2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate (PubChem CID 139197548) has the molecular formula C9H31NO9 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate.

Molecular Properties

Compound Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate
PubChem CID139197548
Molecular FormulaC9H31NO9
Molecular Weight297.35 g/mol
Exact Mass297.20
IUPAC Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate
SMILESO.O.O.O.O.O.O.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.7H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;;;;;;/h1-7,10H2,(H,11,12);7*1H2
InChIKeyPUUQQSLFBJYSHX-UHFFFAOYSA-N
XLogP-6.45
TPSA288.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 5-6.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate
CID 139058202
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetate
CID 23675742
2-[1-(azaniumylmethyl)cyclohexyl]acetate;3-hydroxybenzoic acid
CID 139146822
potassium 2-(1-cyanocyclohexyl)acetate
CID 23672403
2-(2-cyclohexyl-1-hydroxycyclohexyl)acetate
CID 147745082
2-[1-[2-(4-tert-butylanilino)-2-oxoethyl]cyclohexyl]acetate
CID 8006656
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetate
CID 4077070
2-[1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]acetate
CID 7221567
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetate
CID 7440488
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate?
The IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate (CID 139197548) is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate.
What is the SMILES notation for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate?
The canonical SMILES for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate is O.O.O.O.O.O.O.[NH3+]CC1(CC(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate?
The InChIKey is PUUQQSLFBJYSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.7H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;;;;;;/h1-7,10H2,(H,11,12);7*1H2.
What are the key properties of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate?
2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate has a molecular weight of 297.35 g/mol, XLogP of -6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;heptahydrate is sourced from PubChem (CID 139197548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).