1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate

C20H26O4 — CID 67113186

IUPAC1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1C(C)C=CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26O4/c1-3-4-13-23-20(22)18-15(2)9-8-12-17(18)19(21)24-14-16-10-6-5-7-11-16/h5-11,15,17-18H,3-4,12-14H2,1-2H3
InChIKeyOAZNBAODFQYXOT-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.90
Rot. Bonds7

About 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate

1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 67113186) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID67113186
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1C(C)C=CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H26O4/c1-3-4-13-23-20(22)18-15(2)9-8-12-17(18)19(21)24-14-16-10-6-5-7-11-16/h5-11,15,17-18H,3-4,12-14H2,1-2H3
InChIKeyOAZNBAODFQYXOT-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid
CID 122382706
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
CID 70340717
benzyl acetate;butyl acetate
CID 158391193
benzyl propanoate;butyl propanoate
CID 19966788
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate (CID 67113186) is 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)C1C(C)C=CCC1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OAZNBAODFQYXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-4-13-23-20(22)18-15(2)9-8-12-17(18)19(21)24-14-16-10-6-5-7-11-16/h5-11,15,17-18H,3-4,12-14H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate?
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.90, 7 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-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 67113186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).