2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate

C25H36O4 — CID 137415709

IUPAC2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate
SMILESCCCC1CCC(c2ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H36O4/c1-5-6-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-23(26)28-17-18-29-24(27)25(2,3)4/h9-11,14-16,19,21H,5-8,12-13,17-18H2,1-4H3/b16-11+
InChIKeyZRRDYDNDVAMAQO-LFIBNONCSA-N
MW400.56 g/mol
LogP5.91
Rot. Bonds8

About 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate

2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 137415709) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate
PubChem CID137415709
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate
SMILESCCCC1CCC(c2ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H36O4/c1-5-6-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-23(26)28-17-18-29-24(27)25(2,3)4/h9-11,14-16,19,21H,5-8,12-13,17-18H2,1-4H3/b16-11+
InChIKeyZRRDYDNDVAMAQO-LFIBNONCSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.91
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-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
4-(4-propylcyclohexyl)benzaldehyde
CID 14573359
1-[(E)-prop-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991361
1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 141224926
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 91434731
1-[(E)-prop-1-enyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59247481
1-chloro-4-[(E)-2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethenyl]benzene
CID 67590386
2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
CID 137415699
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
methyl 3-[4-[4-[4-(2-triethoxysilylethyl)cyclohexyl]phenyl]phenyl]prop-2-enoate
CID 67577447
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate (CID 137415709) is 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate is CCCC1CCC(c2ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate?
The InChIKey is ZRRDYDNDVAMAQO-LFIBNONCSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-6-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-23(26)28-17-18-29-24(27)25(2,3)4/h9-11,14-16,19,21H,5-8,12-13,17-18H2,1-4H3/b16-11+.
What are the key properties of 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate?
2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 400.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 137415709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).