2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol

C15H27NO2 — CID 122575805

IUPAC2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
SMILESCC(CCCC(C)(C)O)C1C=CC(C)(N=O)CC1
InChIInChI=1S/C15H27NO2/c1-12(6-5-9-14(2,3)17)13-7-10-15(4,16-18)11-8-13/h7,10,12-13,17H,5-6,8-9,11H2,1-4H3
InChIKeyISEFQZIIVNHRRR-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.05
Rot. Bonds6

About 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol

2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol (PubChem CID 122575805) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol.

Molecular Properties

Compound Name2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
PubChem CID122575805
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
SMILESCC(CCCC(C)(C)O)C1C=CC(C)(N=O)CC1
InChIInChI=1S/C15H27NO2/c1-12(6-5-9-14(2,3)17)13-7-10-15(4,16-18)11-8-13/h7,10,12-13,17H,5-6,8-9,11H2,1-4H3
InChIKeyISEFQZIIVNHRRR-UHFFFAOYSA-N
XLogP4.05
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-[(1R,3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 175696060
(3aS,7aR)-3a-(ethenylideneamino)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 143097338
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(6R)-6-[(3aR,7aR)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-ol
CID 102001193
(1S,4R)-4-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
CID 162958185
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282
(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910669
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol?
The IUPAC name of 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol (CID 122575805) is 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol.
What is the SMILES notation for 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol?
The canonical SMILES for 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol is CC(CCCC(C)(C)O)C1C=CC(C)(N=O)CC1.
What is the InChIKey of 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol?
The InChIKey is ISEFQZIIVNHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12(6-5-9-14(2,3)17)13-7-10-15(4,16-18)11-8-13/h7,10,12-13,17H,5-6,8-9,11H2,1-4H3.
What are the key properties of 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol?
2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol has a molecular weight of 253.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol is sourced from PubChem (CID 122575805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).