1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate

C19H24O4 — CID 90059435

IUPAC1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(CC)C(C(=O)OCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C19H24O4/c1-4-14-11-15(5-2)17(16(14)18(20)22-3)19(21)23-12-13-9-7-6-8-10-13/h4,6-10,14-17H,1,5,11-12H2,2-3H3
InChIKeyNNVJSEQGEWKGHE-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.37
Rot. Bonds6

About 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate (PubChem CID 90059435) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
PubChem CID90059435
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
SMILESC=CC1CC(CC)C(C(=O)OCc2ccccc2)C1C(=O)OC
InChIInChI=1S/C19H24O4/c1-4-14-11-15(5-2)17(16(14)18(20)22-3)19(21)23-12-13-9-7-6-8-10-13/h4,6-10,14-17H,1,5,11-12H2,2-3H3
InChIKeyNNVJSEQGEWKGHE-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (2S,3R)-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 70113338
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate (CID 90059435) is 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate is C=CC1CC(CC)C(C(=O)OCc2ccccc2)C1C(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate?
The InChIKey is NNVJSEQGEWKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-14-11-15(5-2)17(16(14)18(20)22-3)19(21)23-12-13-9-7-6-8-10-13/h4,6-10,14-17H,1,5,11-12H2,2-3H3.
What are the key properties of 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 90059435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).