dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate

C44H62O8 — CID 18641737

IUPACdimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
SMILESCCCCCC1CCC(c2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C44H62O8/c1-5-7-9-11-31-13-17-33(18-14-31)35-21-25-37(26-22-35)43(47)51-39(29-41(45)49-3)40(30-42(46)50-4)52-44(48)38-27-23-36(24-28-38)34-19-15-32(16-20-34)12-10-8-6-2/h21-28,31-34,39-40H,5-20,29-30H2,1-4H3/t31?,32?,33?,34?,39-,40-/m1/s1
InChIKeyXTRPQKJTOUBQCX-SHROVVJLSA-N
MW718.97 g/mol
LogP10.27
Rot. Bonds19

About dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate

dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate (PubChem CID 18641737) has the molecular formula C44H62O8 and a molecular weight of 718.97 g/mol. Its IUPAC name is dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate.

Molecular Properties

Compound Namedimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
PubChem CID18641737
Molecular FormulaC44H62O8
Molecular Weight718.97 g/mol
Exact Mass718.44
IUPAC Namedimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate
SMILESCCCCCC1CCC(c2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C44H62O8/c1-5-7-9-11-31-13-17-33(18-14-31)35-21-25-37(26-22-35)43(47)51-39(29-41(45)49-3)40(30-42(46)50-4)52-44(48)38-27-23-36(24-28-38)34-19-15-32(16-20-34)12-10-8-6-2/h21-28,31-34,39-40H,5-20,29-30H2,1-4H3/t31?,32?,33?,34?,39-,40-/m1/s1
InChIKeyXTRPQKJTOUBQCX-SHROVVJLSA-N
XLogP10.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate with MolForge

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Related Compounds

1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
3-hydroxy-2,2-dimethyl-4-[4-(4-pentylcyclohexyl)benzoyl]oxyhexanedioic acid
CID 70372070
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
CID 67825622
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate?
The IUPAC name of dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate (CID 18641737) is dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate.
What is the SMILES notation for dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate?
The canonical SMILES for dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate is CCCCCC1CCC(c2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate?
The InChIKey is XTRPQKJTOUBQCX-SHROVVJLSA-N. The full InChI is InChI=1S/C44H62O8/c1-5-7-9-11-31-13-17-33(18-14-31)35-21-25-37(26-22-35)43(47)51-39(29-41(45)49-3)40(30-42(46)50-4)52-44(48)38-27-23-36(24-28-38)34-19-15-32(16-20-34)12-10-8-6-2/h21-28,31-34,39-40H,5-20,29-30H2,1-4H3/t31?,32?,33?,34?,39-,40-/m1/s1.
What are the key properties of dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate?
dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate has a molecular weight of 718.97 g/mol, XLogP of 10.27, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)benzoyl]oxy]hexanedioate is sourced from PubChem (CID 18641737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).