1,2-diethylcyclohexane-1,2-dicarboxylate

C12H18O4-2 — CID 58183367

IUPAC1,2-diethylcyclohexane-1,2-dicarboxylate
SMILESCCC1(C(=O)[O-])CCCCC1(CC)C(=O)[O-]
InChIInChI=1S/C12H20O4/c1-3-11(9(13)14)7-5-6-8-12(11,4-2)10(15)16/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyHPWREGPUGZTZKG-UHFFFAOYSA-L
MW226.27 g/mol
LogP-0.15
Rot. Bonds4

About 1,2-diethylcyclohexane-1,2-dicarboxylate

1,2-diethylcyclohexane-1,2-dicarboxylate (PubChem CID 58183367) has the molecular formula C12H18O4-2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1,2-diethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1,2-diethylcyclohexane-1,2-dicarboxylate
PubChem CID58183367
Molecular FormulaC12H18O4-2
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1,2-diethylcyclohexane-1,2-dicarboxylate
SMILESCCC1(C(=O)[O-])CCCCC1(CC)C(=O)[O-]
InChIInChI=1S/C12H20O4/c1-3-11(9(13)14)7-5-6-8-12(11,4-2)10(15)16/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyHPWREGPUGZTZKG-UHFFFAOYSA-L
XLogP-0.15
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-diethylcyclobutane-1,2-dicarboxylate
CID 22298452
1,2,2-triethylcyclohexane-1-carboxylic acid
CID 118982103
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
copper cyclobutane-1,1-dicarboxylate
CID 70616002
zinc cyclobutane-1,1-dicarboxylate
CID 175896240
1-ethyl-2-oxocyclopentane-1-carboxylate
CID 23218203
1-pentylcyclohexane-1-carboxylate
CID 22407698
1-ethylcyclopentane-1-carboxamide
CID 55285008
1,2-diethyl-1-N,2-N-dihydroxycyclohexane-1,2-diamine oxide
CID 163629555
azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate
CID 2840419
2-(1-ethylcyclopentyl)-2-oxoacetic acid
CID 66611187
2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate
CID 20502880

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of 1,2-diethylcyclohexane-1,2-dicarboxylate (CID 58183367) is 1,2-diethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1,2-diethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1,2-diethylcyclohexane-1,2-dicarboxylate is CCC1(C(=O)[O-])CCCCC1(CC)C(=O)[O-].
What is the InChIKey of 1,2-diethylcyclohexane-1,2-dicarboxylate?
The InChIKey is HPWREGPUGZTZKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20O4/c1-3-11(9(13)14)7-5-6-8-12(11,4-2)10(15)16/h3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 1,2-diethylcyclohexane-1,2-dicarboxylate?
1,2-diethylcyclohexane-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 58183367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).