[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate

C49H76O6 — CID 67826028

IUPAC[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)OC[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1
InChIInChI=1S/C49H76O6/c1-4-6-8-10-12-20-40-22-14-16-24-42(40)26-18-36-52-46-32-28-44(29-33-46)48(50)54-38-39(3)55-49(51)45-30-34-47(35-31-45)53-37-19-27-43-25-17-15-23-41(43)21-13-11-9-7-5-2/h28-35,39-43H,4-27,36-38H2,1-3H3/t39-,40?,41?,42?,43?/m1/s1
InChIKeyZEYMNIYQRYCYJS-YYQVHNQHSA-N
MW761.14 g/mol
LogP13.74
Rot. Bonds27

About [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate

[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (PubChem CID 67826028) has the molecular formula C49H76O6 and a molecular weight of 761.14 g/mol. Its IUPAC name is [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
PubChem CID67826028
Molecular FormulaC49H76O6
Molecular Weight761.14 g/mol
Exact Mass760.56
IUPAC Name[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)OC[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1
InChIInChI=1S/C49H76O6/c1-4-6-8-10-12-20-40-22-14-16-24-42(40)26-18-36-52-46-32-28-44(29-33-46)48(50)54-38-39(3)55-49(51)45-30-34-47(35-31-45)53-37-19-27-43-25-17-15-23-41(43)21-13-11-9-7-5-2/h28-35,39-43H,4-27,36-38H2,1-3H3/t39-,40?,41?,42?,43?/m1/s1
InChIKeyZEYMNIYQRYCYJS-YYQVHNQHSA-N
XLogP13.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate
CID 67784931
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate (CID 67826028) is [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCCCC1CCCOc1ccc(C(=O)OC[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1.
What is the InChIKey of [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is ZEYMNIYQRYCYJS-YYQVHNQHSA-N. The full InChI is InChI=1S/C49H76O6/c1-4-6-8-10-12-20-40-22-14-16-24-42(40)26-18-36-52-46-32-28-44(29-33-46)48(50)54-38-39(3)55-49(51)45-30-34-47(35-31-45)53-37-19-27-43-25-17-15-23-41(43)21-13-11-9-7-5-2/h28-35,39-43H,4-27,36-38H2,1-3H3/t39-,40?,41?,42?,43?/m1/s1.
What are the key properties of [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate?
[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 761.14 g/mol, XLogP of 13.74, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67826028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).