2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium

C12H23N2O2+ — CID 7241891

IUPAC2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
SMILESC=C(C)[C@@H]1CC[C@](C)([NH2+]CCO)/C(=N\O)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)10-4-5-12(3,13-6-7-15)11(8-10)14-16/h10,13,15-16H,1,4-8H2,2-3H3/p+1/b14-11-/t10-,12+/m1/s1
InChIKeyBVVVQIVXMMNBRM-BFCDJQRBSA-O
MW227.33 g/mol
LogP0.51
Rot. Bonds4

About 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium

2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium (PubChem CID 7241891) has the molecular formula C12H23N2O2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
PubChem CID7241891
Molecular FormulaC12H23N2O2+
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
SMILESC=C(C)[C@@H]1CC[C@](C)([NH2+]CCO)/C(=N\O)C1
InChIInChI=1S/C12H22N2O2/c1-9(2)10-4-5-12(3,13-6-7-15)11(8-10)14-16/h10,13,15-16H,1,4-8H2,2-3H3/p+1/b14-11-/t10-,12+/m1/s1
InChIKeyBVVVQIVXMMNBRM-BFCDJQRBSA-O
XLogP0.51
TPSA69.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3Z)-3-hydroxyimino-2,2-dimethyl-5-prop-1-en-2-ylcyclohexan-1-ol
CID 134933148
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
cis-(2S,5S)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11195724
[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea
CID 5384338
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
3-prop-1-en-2-yltricyclo[4.1.1.01,6]octane
CID 163960686
(NZ)-N-[(1R,4R,7R)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 7744961
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
(3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
CID 10036509

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium?
The IUPAC name of 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium (CID 7241891) is 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium is C=C(C)[C@@H]1CC[C@](C)([NH2+]CCO)/C(=N\O)C1.
What is the InChIKey of 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium?
The InChIKey is BVVVQIVXMMNBRM-BFCDJQRBSA-O. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)10-4-5-12(3,13-6-7-15)11(8-10)14-16/h10,13,15-16H,1,4-8H2,2-3H3/p+1/b14-11-/t10-,12+/m1/s1.
What are the key properties of 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium?
2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium has a molecular weight of 227.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium is sourced from PubChem (CID 7241891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).