methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate

C40H62O10 — CID 89142847

IUPACmethyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
SMILESCCCCOc1cc(C(=O)OC)c(-c2c(C(=O)OC)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C40H62O10/c1-9-15-21-45-31-27-29(39(41)43-7)33(37(49-25-19-13-5)35(31)47-23-17-11-3)34-30(40(42)44-8)28-32(46-22-16-10-2)36(48-24-18-12-4)38(34)50-26-20-14-6/h27-28H,9-26H2,1-8H3
InChIKeyBVASTGWJHRIDFP-UHFFFAOYSA-N
MW702.93 g/mol
LogP10.00
Rot. Bonds27

About methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate

methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate (PubChem CID 89142847) has the molecular formula C40H62O10 and a molecular weight of 702.93 g/mol. Its IUPAC name is methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
PubChem CID89142847
Molecular FormulaC40H62O10
Molecular Weight702.93 g/mol
Exact Mass702.43
IUPAC Namemethyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
SMILESCCCCOc1cc(C(=O)OC)c(-c2c(C(=O)OC)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C40H62O10/c1-9-15-21-45-31-27-29(39(41)43-7)33(37(49-25-19-13-5)35(31)47-23-17-11-3)34-30(40(42)44-8)28-32(46-22-16-10-2)36(48-24-18-12-4)38(34)50-26-20-14-6/h27-28H,9-26H2,1-8H3
InChIKeyBVASTGWJHRIDFP-UHFFFAOYSA-N
XLogP10.00
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate with MolForge

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Related Compounds

methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 3,4,5-tripropoxybenzoate
CID 19820325
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
CID 102410826
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate (CID 89142847) is methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate is CCCCOc1cc(C(=O)OC)c(-c2c(C(=O)OC)cc(OCCCC)c(OCCCC)c2OCCCC)c(OCCCC)c1OCCCC.
What is the InChIKey of methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate?
The InChIKey is BVASTGWJHRIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O10/c1-9-15-21-45-31-27-29(39(41)43-7)33(37(49-25-19-13-5)35(31)47-23-17-11-3)34-30(40(42)44-8)28-32(46-22-16-10-2)36(48-24-18-12-4)38(34)50-26-20-14-6/h27-28H,9-26H2,1-8H3.
What are the key properties of methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate?
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate has a molecular weight of 702.93 g/mol, XLogP of 10.00, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 89142847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).