[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate

C42H58O12 — CID 102155991

IUPAC[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
SMILESCOC(=O)OCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(OC(=O)c4ccc(OCCCCCCOC(=O)OC)cc4)CC3)CC2)cc1
InChIInChI=1S/C42H58O12/c1-47-41(45)51-29-9-5-3-7-27-49-35-19-15-33(16-20-35)39(43)53-37-23-11-31(12-24-37)32-13-25-38(26-14-32)54-40(44)34-17-21-36(22-18-34)50-28-8-4-6-10-30-52-42(46)48-2/h15-22,31-32,37-38H,3-14,23-30H2,1-2H3
InChIKeyVWGQUFUGMGYPAF-UHFFFAOYSA-N
MW754.91 g/mol
LogP9.26
Rot. Bonds21

About [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate

[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate (PubChem CID 102155991) has the molecular formula C42H58O12 and a molecular weight of 754.91 g/mol. Its IUPAC name is [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
PubChem CID102155991
Molecular FormulaC42H58O12
Molecular Weight754.91 g/mol
Exact Mass754.39
IUPAC Name[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
SMILESCOC(=O)OCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(OC(=O)c4ccc(OCCCCCCOC(=O)OC)cc4)CC3)CC2)cc1
InChIInChI=1S/C42H58O12/c1-47-41(45)51-29-9-5-3-7-27-49-35-19-15-33(16-20-35)39(43)53-37-23-11-31(12-24-37)32-13-25-38(26-14-32)54-40(44)34-17-21-36(22-18-34)50-28-8-4-6-10-30-52-42(46)48-2/h15-22,31-32,37-38H,3-14,23-30H2,1-2H3
InChIKeyVWGQUFUGMGYPAF-UHFFFAOYSA-N
XLogP9.26
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
CID 173330164
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
CID 89155556
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate (CID 102155991) is [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate is COC(=O)OCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(OC(=O)c4ccc(OCCCCCCOC(=O)OC)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate?
The InChIKey is VWGQUFUGMGYPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O12/c1-47-41(45)51-29-9-5-3-7-27-49-35-19-15-33(16-20-35)39(43)53-37-23-11-31(12-24-37)32-13-25-38(26-14-32)54-40(44)34-17-21-36(22-18-34)50-28-8-4-6-10-30-52-42(46)48-2/h15-22,31-32,37-38H,3-14,23-30H2,1-2H3.
What are the key properties of [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate?
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate has a molecular weight of 754.91 g/mol, XLogP of 9.26, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate is sourced from PubChem (CID 102155991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).