1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate

C17H30O4 — CID 146562618

IUPAC1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1(C)CC(C)(C)CCC1(C)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-7-11-21-14(19)17(6)12-15(3,4)9-10-16(17,5)13(18)20-8-2/h7-12H2,1-6H3
InChIKeyPOYUWSLFHOWBII-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.73
Rot. Bonds5

About 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate

1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate (PubChem CID 146562618) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate
PubChem CID146562618
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1(C)CC(C)(C)CCC1(C)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-7-11-21-14(19)17(6)12-15(3,4)9-10-16(17,5)13(18)20-8-2/h7-12H2,1-6H3
InChIKeyPOYUWSLFHOWBII-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl 2-(1-amino-3,3-dimethylcyclopentyl)acetate
CID 80699029
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
propyl 7-hydroxydispiro[2.0.24.13]heptane-7-carboxylate
CID 139428618
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
CID 80700136
2-ethoxycarbonyl-4,4-dimethylpiperidine-2-carboxylic acid
CID 67835245
ethyl 2-(1-hydroxy-3,3-dimethylcyclopentyl)-3-methylbutanoate
CID 80699832
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
propyl 4-ethylpiperidine-4-carboxylate
CID 63125915
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate (CID 146562618) is 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate is CCCOC(=O)C1(C)CC(C)(C)CCC1(C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate?
The InChIKey is POYUWSLFHOWBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-7-11-21-14(19)17(6)12-15(3,4)9-10-16(17,5)13(18)20-8-2/h7-12H2,1-6H3.
What are the key properties of 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate?
1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 146562618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).