(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid

C36H55NO11 — CID 158434680

IUPAC(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(O)CC1.CCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21NO6.C11H20O2.C8H14O3/c1-3-23-16(20)17(2)10-8-14(9-11-17)24-15(19)12-4-6-13(7-5-12)18(21)22;1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-8(7(10)11)4-2-6(9)3-5-8/h4-7,14H,3,8-11H2,1-2H3;9H,4-8H2,1-3H3;6,9H,2-5H2,1H3,(H,10,11)
InChIKeyHCBSZYHRKNQASW-UHFFFAOYSA-N
MW677.83 g/mol
LogP7.04
Rot. Bonds8

About (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid

(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid (PubChem CID 158434680) has the molecular formula C36H55NO11 and a molecular weight of 677.83 g/mol. Its IUPAC name is (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid
PubChem CID158434680
Molecular FormulaC36H55NO11
Molecular Weight677.83 g/mol
Exact Mass677.38
IUPAC Name(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(O)CC1.CCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21NO6.C11H20O2.C8H14O3/c1-3-23-16(20)17(2)10-8-14(9-11-17)24-15(19)12-4-6-13(7-5-12)18(21)22;1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-8(7(10)11)4-2-6(9)3-5-8/h4-7,14H,3,8-11H2,1-2H3;9H,4-8H2,1-3H3;6,9H,2-5H2,1H3,(H,10,11)
InChIKeyHCBSZYHRKNQASW-UHFFFAOYSA-N
XLogP7.04
TPSA179.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid (CID 158434680) is (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(O)CC1.CCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is HCBSZYHRKNQASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6.C11H20O2.C8H14O3/c1-3-23-16(20)17(2)10-8-14(9-11-17)24-15(19)12-4-6-13(7-5-12)18(21)22;1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-8(7(10)11)4-2-6(9)3-5-8/h4-7,14H,3,8-11H2,1-2H3;9H,4-8H2,1-3H3;6,9H,2-5H2,1H3,(H,10,11).
What are the key properties of (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid?
(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 677.83 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 158434680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).