6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate

C62H98O10 — CID 101262341

IUPAC6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
SMILESCCCCCCCOc1cc(C(=O)OCC#CC#CCOC(=O)c2cc(OCCCCCCC)c(OCCCCCCC)c(OCCCCCCC)c2)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C62H98O10/c1-7-13-19-25-33-41-65-55-49-53(50-56(66-42-34-26-20-14-8-2)59(55)69-45-37-29-23-17-11-5)61(63)71-47-39-31-32-40-48-72-62(64)54-51-57(67-43-35-27-21-15-9-3)60(70-46-38-30-24-18-12-6)58(52-54)68-44-36-28-22-16-10-4/h49-52H,7-30,33-38,41-48H2,1-6H3
InChIKeySMUHAPJFWLLTMV-UHFFFAOYSA-N
MW1003.46 g/mol
LogP16.80
Rot. Bonds46

About 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate

6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate (PubChem CID 101262341) has the molecular formula C62H98O10 and a molecular weight of 1003.46 g/mol. Its IUPAC name is 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate.

Molecular Properties

Compound Name6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
PubChem CID101262341
Molecular FormulaC62H98O10
Molecular Weight1003.46 g/mol
Exact Mass1002.72
IUPAC Name6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
SMILESCCCCCCCOc1cc(C(=O)OCC#CC#CCOC(=O)c2cc(OCCCCCCC)c(OCCCCCCC)c(OCCCCCCC)c2)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C62H98O10/c1-7-13-19-25-33-41-65-55-49-53(50-56(66-42-34-26-20-14-8-2)59(55)69-45-37-29-23-17-11-5)61(63)71-47-39-31-32-40-48-72-62(64)54-51-57(67-43-35-27-21-15-9-3)60(70-46-38-30-24-18-12-6)58(52-54)68-44-36-28-22-16-10-4/h49-52H,7-30,33-38,41-48H2,1-6H3
InChIKeySMUHAPJFWLLTMV-UHFFFAOYSA-N
XLogP16.80
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.46
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
CID 153328104
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 102245213
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate?
The IUPAC name of 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate (CID 101262341) is 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate.
What is the SMILES notation for 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate?
The canonical SMILES for 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate is CCCCCCCOc1cc(C(=O)OCC#CC#CCOC(=O)c2cc(OCCCCCCC)c(OCCCCCCC)c(OCCCCCCC)c2)cc(OCCCCCCC)c1OCCCCCCC.
What is the InChIKey of 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate?
The InChIKey is SMUHAPJFWLLTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98O10/c1-7-13-19-25-33-41-65-55-49-53(50-56(66-42-34-26-20-14-8-2)59(55)69-45-37-29-23-17-11-5)61(63)71-47-39-31-32-40-48-72-62(64)54-51-57(67-43-35-27-21-15-9-3)60(70-46-38-30-24-18-12-6)58(52-54)68-44-36-28-22-16-10-4/h49-52H,7-30,33-38,41-48H2,1-6H3.
What are the key properties of 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate?
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate has a molecular weight of 1003.46 g/mol, XLogP of 16.80, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate is sourced from PubChem (CID 101262341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).