4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate

C28H32O8 — CID 54349547

IUPAC4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCC1CCC(COC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OC)cc3)cc2)CC1
InChIInChI=1S/C28H32O8/c1-3-19-4-6-20(7-5-19)18-36-28(32)24-14-12-23(13-15-24)27(31)35-17-16-34-26(30)22-10-8-21(9-11-22)25(29)33-2/h8-15,19-20H,3-7,16-18H2,1-2H3
InChIKeyUETJHANJCAVCFL-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.86
Rot. Bonds10

About 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 54349547) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID54349547
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCCC1CCC(COC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OC)cc3)cc2)CC1
InChIInChI=1S/C28H32O8/c1-3-19-4-6-20(7-5-19)18-36-28(32)24-14-12-23(13-15-24)27(31)35-17-16-34-26(30)22-10-8-21(9-11-22)25(29)33-2/h8-15,19-20H,3-7,16-18H2,1-2H3
InChIKeyUETJHANJCAVCFL-UHFFFAOYSA-N
XLogP4.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 54349547) is 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate is CCC1CCC(COC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OC)cc3)cc2)CC1.
What is the InChIKey of 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is UETJHANJCAVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O8/c1-3-19-4-6-20(7-5-19)18-36-28(32)24-14-12-23(13-15-24)27(31)35-17-16-34-26(30)22-10-8-21(9-11-22)25(29)33-2/h8-15,19-20H,3-7,16-18H2,1-2H3.
What are the key properties of 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 54349547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).