2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate

C17H22O4 — CID 138567000

IUPAC2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O4/c1-2-20-16(18)14-10-6-7-11-15(14)17(19)21-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3
InChIKeyFIYMATONHHBJJJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.10
Rot. Bonds5

About 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate

2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate (PubChem CID 138567000) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
PubChem CID138567000
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O4/c1-2-20-16(18)14-10-6-7-11-15(14)17(19)21-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3
InChIKeyFIYMATONHHBJJJ-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (1R,2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10245512
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate (CID 138567000) is 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate is CCOC(=O)C1CCCCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate?
The InChIKey is FIYMATONHHBJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-20-16(18)14-10-6-7-11-15(14)17(19)21-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3.
What are the key properties of 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate?
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 138567000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).