[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C30H42O5 — CID 176858013

IUPAC[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OCC4CO4)cc3)CC2)CC1
InChIInChI=1S/C30H42O5/c1-2-3-4-5-22-6-11-24(12-7-22)25-13-15-26(16-14-25)30(32)35-27-17-8-23(9-18-27)10-19-29(31)34-21-28-20-33-28/h8-10,17-19,22,24-26,28H,2-7,11-16,20-21H2,1H3/b19-10+
InChIKeyIIPJPMKHYNKNRT-VXLYETTFSA-N
MW482.66 g/mol
LogP6.74
Rot. Bonds11

About [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 176858013) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID176858013
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OCC4CO4)cc3)CC2)CC1
InChIInChI=1S/C30H42O5/c1-2-3-4-5-22-6-11-24(12-7-22)25-13-15-26(16-14-25)30(32)35-27-17-8-23(9-18-27)10-19-29(31)34-21-28-20-33-28/h8-10,17-19,22,24-26,28H,2-7,11-16,20-21H2,1H3/b19-10+
InChIKeyIIPJPMKHYNKNRT-VXLYETTFSA-N
XLogP6.74
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.74
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202604
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-heptylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 87515710
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 176858013) is [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(/C=C/C(=O)OCC4CO4)cc3)CC2)CC1.
What is the InChIKey of [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is IIPJPMKHYNKNRT-VXLYETTFSA-N. The full InChI is InChI=1S/C30H42O5/c1-2-3-4-5-22-6-11-24(12-7-22)25-13-15-26(16-14-25)30(32)35-27-17-8-23(9-18-27)10-19-29(31)34-21-28-20-33-28/h8-10,17-19,22,24-26,28H,2-7,11-16,20-21H2,1H3/b19-10+.
What are the key properties of [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 482.66 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 176858013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).