[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate

C38H50O6 — CID 139602078

IUPAC[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(COc2ccc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-5-7-9-11-13-29(3)43-37(39)33-19-15-31(16-20-33)27-41-35-23-25-36(26-24-35)42-28-32-17-21-34(22-18-32)38(40)44-30(4)14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3/t29-,30-/m1/s1
InChIKeyDPEKSLZXQZWRTN-LOYHVIPDSA-N
MW602.81 g/mol
LogP9.88
Rot. Bonds20

About [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate

[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate (PubChem CID 139602078) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
PubChem CID139602078
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(COc2ccc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O6/c1-5-7-9-11-13-29(3)43-37(39)33-19-15-31(16-20-33)27-41-35-23-25-36(26-24-35)42-28-32-17-21-34(22-18-32)38(40)44-30(4)14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3/t29-,30-/m1/s1
InChIKeyDPEKSLZXQZWRTN-LOYHVIPDSA-N
XLogP9.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate with MolForge

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Related Compounds

[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
[(2R)-octan-2-yl] 4-[(6-heptadecoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847695
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
CID 152787057
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate?
The IUPAC name of [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate (CID 139602078) is [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate?
The canonical SMILES for [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(COc2ccc(OCc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate?
The InChIKey is DPEKSLZXQZWRTN-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H50O6/c1-5-7-9-11-13-29(3)43-37(39)33-19-15-31(16-20-33)27-41-35-23-25-36(26-24-35)42-28-32-17-21-34(22-18-32)38(40)44-30(4)14-12-10-8-6-2/h15-26,29-30H,5-14,27-28H2,1-4H3/t29-,30-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate?
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate has a molecular weight of 602.81 g/mol, XLogP of 9.88, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate is sourced from PubChem (CID 139602078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).