cyclohexanol;diethyl benzene-1,2-dicarboxylate

C18H26O5 — CID 157482409

IUPACcyclohexanol;diethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OCC.OC1CCCCC1
InChIInChI=1S/C12H14O4.C6H12O/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;7-6-4-2-1-3-5-6/h5-8H,3-4H2,1-2H3;6-7H,1-5H2
InChIKeyBWHQPCNWKHRFAC-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.35
Rot. Bonds4

About cyclohexanol;diethyl benzene-1,2-dicarboxylate

cyclohexanol;diethyl benzene-1,2-dicarboxylate (PubChem CID 157482409) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is cyclohexanol;diethyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namecyclohexanol;diethyl benzene-1,2-dicarboxylate
PubChem CID157482409
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namecyclohexanol;diethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OCC.OC1CCCCC1
InChIInChI=1S/C12H14O4.C6H12O/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;7-6-4-2-1-3-5-6/h5-8H,3-4H2,1-2H3;6-7H,1-5H2
InChIKeyBWHQPCNWKHRFAC-UHFFFAOYSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
ethyl 2-cyclobutylbenzoate
CID 106942755
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-cyclopropylbenzoate
CID 118105330
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 3-hydroxy-2,3-dihydro-1H-indene-4-carboxylate
CID 23591011
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(cyclopropylamino)benzoate
CID 103438878

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;diethyl benzene-1,2-dicarboxylate?
The IUPAC name of cyclohexanol;diethyl benzene-1,2-dicarboxylate (CID 157482409) is cyclohexanol;diethyl benzene-1,2-dicarboxylate.
What is the SMILES notation for cyclohexanol;diethyl benzene-1,2-dicarboxylate?
The canonical SMILES for cyclohexanol;diethyl benzene-1,2-dicarboxylate is CCOC(=O)c1ccccc1C(=O)OCC.OC1CCCCC1.
What is the InChIKey of cyclohexanol;diethyl benzene-1,2-dicarboxylate?
The InChIKey is BWHQPCNWKHRFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C6H12O/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;7-6-4-2-1-3-5-6/h5-8H,3-4H2,1-2H3;6-7H,1-5H2.
What are the key properties of cyclohexanol;diethyl benzene-1,2-dicarboxylate?
cyclohexanol;diethyl benzene-1,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;diethyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 157482409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).