[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate

C25H32O8 — CID 77389674

IUPAC[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCC)cc2)CC1
InChIInChI=1S/C25H32O8/c1-3-23(26)32-18-16-29-15-17-31-21-12-8-20(9-13-21)25(28)33-22-10-5-19(6-11-22)7-14-24(27)30-4-2/h3,5-7,10-11,14,20-21H,1,4,8-9,12-13,15-18H2,2H3
InChIKeyJSNNCVVDVCZPSQ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.49
Rot. Bonds13

About [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate

[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate (PubChem CID 77389674) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
PubChem CID77389674
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCOCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCC)cc2)CC1
InChIInChI=1S/C25H32O8/c1-3-23(26)32-18-16-29-15-17-31-21-12-8-20(9-13-21)25(28)33-22-10-5-19(6-11-22)7-14-24(27)30-4-2/h3,5-7,10-11,14,20-21H,1,4,8-9,12-13,15-18H2,2H3
InChIKeyJSNNCVVDVCZPSQ-UHFFFAOYSA-N
XLogP3.49
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-oxo-3-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxy]prop-1-enyl]phenyl] 4-[5-[(3-methyloxetan-3-yl)methoxy]pentoxy]cyclohexane-1-carboxylate
CID 123552475
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
CID 68611620
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate (CID 77389674) is [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate is C=CC(=O)OCCOCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCC)cc2)CC1.
What is the InChIKey of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate?
The InChIKey is JSNNCVVDVCZPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-3-23(26)32-18-16-29-15-17-31-21-12-8-20(9-13-21)25(28)33-22-10-5-19(6-11-22)7-14-24(27)30-4-2/h3,5-7,10-11,14,20-21H,1,4,8-9,12-13,15-18H2,2H3.
What are the key properties of [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate?
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 3.49, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 77389674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).