[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate

C28H34O5 — CID 134235754

IUPAC[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
SMILESC=CC(=O)COCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C28H34O5/c1-3-5-21-6-8-22(9-7-21)23-10-16-27(17-11-23)33-28(30)24-12-14-26(15-13-24)32-19-18-31-20-25(29)4-2/h4,10-17,21-22H,2-3,5-9,18-20H2,1H3
InChIKeyODDASACEOPBXLU-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.13
Rot. Bonds12

About [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate

[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate (PubChem CID 134235754) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
PubChem CID134235754
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
SMILESC=CC(=O)COCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C28H34O5/c1-3-5-21-6-8-22(9-7-21)23-10-16-27(17-11-23)33-28(30)24-12-14-26(15-13-24)32-19-18-31-20-25(29)4-2/h4,10-17,21-22H,2-3,5-9,18-20H2,1H3
InChIKeyODDASACEOPBXLU-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
[4-(4-propylcyclohexyl)phenyl] 4-[6-[ethenyl(dihydroxy)-λ4-sulfanyl]oxyhexoxy]benzoate
CID 143467719
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
CID 67586236

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate (CID 134235754) is [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate is C=CC(=O)COCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate?
The InChIKey is ODDASACEOPBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-3-5-21-6-8-22(9-7-21)23-10-16-27(17-11-23)33-28(30)24-12-14-26(15-13-24)32-19-18-31-20-25(29)4-2/h4,10-17,21-22H,2-3,5-9,18-20H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate?
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate has a molecular weight of 450.58 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate is sourced from PubChem (CID 134235754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).