4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate

C20H26O4 — CID 91710137

IUPAC4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CCCCC1)OCCCc1ccccc1
InChIInChI=1S/C20H26O4/c21-19(23-15-7-12-17-8-3-1-4-9-17)13-14-20(22)24-16-18-10-5-2-6-11-18/h1,3-4,8-9,13-14,18H,2,5-7,10-12,15-16H2/b14-13+
InChIKeyXUCLDZYJGXOFLW-BUHFOSPRSA-N
MW330.42 g/mol
LogP3.84
Rot. Bonds8

About 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate

4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91710137) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
PubChem CID91710137
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC1CCCCC1)OCCCc1ccccc1
InChIInChI=1S/C20H26O4/c21-19(23-15-7-12-17-8-3-1-4-9-17)13-14-20(22)24-16-18-10-5-2-6-11-18/h1,3-4,8-9,13-14,18H,2,5-7,10-12,15-16H2/b14-13+
InChIKeyXUCLDZYJGXOFLW-BUHFOSPRSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl (E)-3-cyclopentylprop-2-enoate
CID 10634969
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
3-phenylpropyl N-(2-cyclopentylethyl)carbamate
CID 54331746
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate (CID 91710137) is 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC1CCCCC1)OCCCc1ccccc1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is XUCLDZYJGXOFLW-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H26O4/c21-19(23-15-7-12-17-8-3-1-4-9-17)13-14-20(22)24-16-18-10-5-2-6-11-18/h1,3-4,8-9,13-14,18H,2,5-7,10-12,15-16H2/b14-13+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate?
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 330.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91710137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).