[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate

C21H28O5 — CID 145308851

IUPAC[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1
InChIInChI=1S/C21H28O5/c1-3-16-6-8-17(9-7-16)21(23)26-19-12-10-18(11-13-19)24-14-5-15-25-20(22)4-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3
InChIKeyNRHRTMMNZDVMRC-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.31
Rot. Bonds9

About [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate

[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 145308851) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID145308851
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1
InChIInChI=1S/C21H28O5/c1-3-16-6-8-17(9-7-16)21(23)26-19-12-10-18(11-13-19)24-14-5-15-25-20(22)4-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3
InChIKeyNRHRTMMNZDVMRC-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.31
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

ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 142301516
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 167130964
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914

Frequently Asked Questions

What is the IUPAC name of [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate (CID 145308851) is [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate is C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1.
What is the InChIKey of [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is NRHRTMMNZDVMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-3-16-6-8-17(9-7-16)21(23)26-19-12-10-18(11-13-19)24-14-5-15-25-20(22)4-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3.
What are the key properties of [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 145308851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).