dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate

C22H30O4 — CID 23514853

IUPACdicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
SMILESCCc1cc(C(=O)OC2CCCCC2)cc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C22H30O4/c1-2-16-13-17(21(23)25-19-9-5-3-6-10-19)15-18(14-16)22(24)26-20-11-7-4-8-12-20/h13-15,19-20H,2-12H2,1H3
InChIKeyGBIBZWLVNQWYSM-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.23
Rot. Bonds5

About dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate

dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate (PubChem CID 23514853) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
PubChem CID23514853
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namedicyclohexyl 5-ethylbenzene-1,3-dicarboxylate
SMILESCCc1cc(C(=O)OC2CCCCC2)cc(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C22H30O4/c1-2-16-13-17(21(23)25-19-9-5-3-6-10-19)15-18(14-16)22(24)26-20-11-7-4-8-12-20/h13-15,19-20H,2-12H2,1H3
InChIKeyGBIBZWLVNQWYSM-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828
cyclohexyl 2-ethoxy-6-oxo-1H-pyridine-4-carboxylate
CID 154341465
cyclohexyl 5-methylfuran-3-carboxylate
CID 23661320
cyclohexyl 3-bromobenzoate
CID 59510745
cyclohexyl 3-amino-5-methoxybenzoate
CID 81092610
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclopentyl 3,5-diamino-4-tert-butylbenzoate
CID 20514746
cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
CID 65375108

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate?
The IUPAC name of dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate (CID 23514853) is dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate?
The canonical SMILES for dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate is CCc1cc(C(=O)OC2CCCCC2)cc(C(=O)OC2CCCCC2)c1.
What is the InChIKey of dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate?
The InChIKey is GBIBZWLVNQWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-16-13-17(21(23)25-19-9-5-3-6-10-19)15-18(14-16)22(24)26-20-11-7-4-8-12-20/h13-15,19-20H,2-12H2,1H3.
What are the key properties of dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate?
dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 5-ethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 23514853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).