2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate

C25H42O5 — CID 142846372

IUPAC2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CCC(/C=C/C(=O)OCCOC2CCC(C3CCC(OC)CC3)CC2)CC1
InChIInChI=1S/C25H42O5/c1-27-22-10-3-19(4-11-22)5-16-25(26)30-18-17-29-24-14-8-21(9-15-24)20-6-12-23(28-2)13-7-20/h5,16,19-24H,3-4,6-15,17-18H2,1-2H3/b16-5+
InChIKeyDISFTXOALNZUSO-FZSIALSZSA-N
MW422.61 g/mol
LogP5.07
Rot. Bonds9

About 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate

2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate (PubChem CID 142846372) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate
PubChem CID142846372
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CCC(/C=C/C(=O)OCCOC2CCC(C3CCC(OC)CC3)CC2)CC1
InChIInChI=1S/C25H42O5/c1-27-22-10-3-19(4-11-22)5-16-25(26)30-18-17-29-24-14-8-21(9-15-24)20-6-12-23(28-2)13-7-20/h5,16,19-24H,3-4,6-15,17-18H2,1-2H3/b16-5+
InChIKeyDISFTXOALNZUSO-FZSIALSZSA-N
XLogP5.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.07
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'}

Analyze 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate with MolForge

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Related Compounds

5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate
CID 144809437
2H-Pyran, 5,6-dihydro-5-acetoxy-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 557336
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
[4-[2-(4-Propylcyclohexyl)ethyl]cyclohexyl] hex-2-enoate
CID 53700432
[4-(4-Methylcyclohexyl)cyclohexyl] pent-2-enoate
CID 53804076
[4-(4-Ethylcyclohexyl)cyclohexyl] pent-2-enoate
CID 53895460
[4-[2-(4-Propylcyclohexyl)ethyl]cyclohexyl] hept-2-enoate
CID 53912884
[4-(4-Pentylcyclohexyl)cyclohexyl] but-2-enoate
CID 53997869
[4-(4-Propylcyclohexyl)cyclohexyl] octa-2,4-dienoate
CID 53998457
[4-(4-Heptylcyclohexyl)cyclohexyl] octa-2,4-dienoate
CID 54032692
[4-[2-(4-Ethylcyclohexyl)ethyl]cyclohexyl] pent-2-enoate
CID 54119466
[4-(4-Propylcyclohexyl)cyclohexyl] pent-2-enoate
CID 54159579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate?
The IUPAC name of 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate (CID 142846372) is 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate.
What is the SMILES notation for 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate?
The canonical SMILES for 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate is COC1CCC(/C=C/C(=O)OCCOC2CCC(C3CCC(OC)CC3)CC2)CC1.
What is the InChIKey of 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate?
The InChIKey is DISFTXOALNZUSO-FZSIALSZSA-N. The full InChI is InChI=1S/C25H42O5/c1-27-22-10-3-19(4-11-22)5-16-25(26)30-18-17-29-24-14-8-21(9-15-24)20-6-12-23(28-2)13-7-20/h5,16,19-24H,3-4,6-15,17-18H2,1-2H3/b16-5+.
What are the key properties of 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate?
2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate has a molecular weight of 422.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 142846372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).