[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate

C42H62O6 — CID 67784931

IUPAC[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate
SMILESCCCC1CCCCC1CCCOc1ccc(C(=O)O[C@H](C)[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCC)cc2)cc1
InChIInChI=1S/C42H62O6/c1-5-13-33-15-7-9-17-35(33)19-11-29-45-39-25-21-37(22-26-39)41(43)47-31(3)32(4)48-42(44)38-23-27-40(28-24-38)46-30-12-20-36-18-10-8-16-34(36)14-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3/t31-,32-,33?,34?,35?,36?/m1/s1
InChIKeyDUCBLCXVBIWYRF-AAGWKZJCSA-N
MW662.95 g/mol
LogP11.01
Rot. Bonds19

About [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate

[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate (PubChem CID 67784931) has the molecular formula C42H62O6 and a molecular weight of 662.95 g/mol. Its IUPAC name is [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate
PubChem CID67784931
Molecular FormulaC42H62O6
Molecular Weight662.95 g/mol
Exact Mass662.45
IUPAC Name[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate
SMILESCCCC1CCCCC1CCCOc1ccc(C(=O)O[C@H](C)[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCC)cc2)cc1
InChIInChI=1S/C42H62O6/c1-5-13-33-15-7-9-17-35(33)19-11-29-45-39-25-21-37(22-26-39)41(43)47-31(3)32(4)48-42(44)38-23-27-40(28-24-38)46-30-12-20-36-18-10-8-16-34(36)14-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3/t31-,32-,33?,34?,35?,36?/m1/s1
InChIKeyDUCBLCXVBIWYRF-AAGWKZJCSA-N
XLogP11.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 511.01
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

[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate?
The IUPAC name of [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate (CID 67784931) is [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate?
The canonical SMILES for [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate is CCCC1CCCCC1CCCOc1ccc(C(=O)O[C@H](C)[C@@H](C)OC(=O)c2ccc(OCCCC3CCCCC3CCC)cc2)cc1.
What is the InChIKey of [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate?
The InChIKey is DUCBLCXVBIWYRF-AAGWKZJCSA-N. The full InChI is InChI=1S/C42H62O6/c1-5-13-33-15-7-9-17-35(33)19-11-29-45-39-25-21-37(22-26-39)41(43)47-31(3)32(4)48-42(44)38-23-27-40(28-24-38)46-30-12-20-36-18-10-8-16-34(36)14-6-2/h21-28,31-36H,5-20,29-30H2,1-4H3/t31-,32-,33?,34?,35?,36?/m1/s1.
What are the key properties of [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate?
[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate has a molecular weight of 662.95 g/mol, XLogP of 11.01, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67784931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).