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

C23H34O5 — CID 145308850

IUPACethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1.CC
InChIInChI=1S/C21H28O5.C2H6/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;1-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3;1-2H3
InChIKeyDUJNFRCXGWJNFQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.33
Rot. Bonds9

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

ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 145308850) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID145308850
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Nameethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1.CC
InChIInChI=1S/C21H28O5.C2H6/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;1-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3;1-2H3
InChIKeyDUJNFRCXGWJNFQ-UHFFFAOYSA-N
XLogP5.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.33
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-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
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 ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate (CID 145308850) is ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate is C=CC(=O)OCCCOc1ccc(OC(=O)C2CCC(CC)CC2)cc1.CC.
What is the InChIKey of ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is DUJNFRCXGWJNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5.C2H6/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;1-2/h4,10-13,16-17H,2-3,5-9,14-15H2,1H3;1-2H3.
What are the key properties of ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate?
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 145308850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).