(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid

C50H74O8 — CID 67826026

IUPAC(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
SMILESCCCCCC1CCC(CCCCc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1
InChIInChI=1S/C50H74O8/c1-5-7-9-15-37-21-25-39(26-22-37)17-11-13-19-41-29-33-43(34-30-41)45(51)57-49(3,47(53)54)50(4,48(55)56)58-46(52)44-35-31-42(32-36-44)20-14-12-18-40-27-23-38(24-28-40)16-10-8-6-2/h29-40H,5-28H2,1-4H3,(H,53,54)(H,55,56)/t37?,38?,39?,40?,49-,50-/m0/s1
InChIKeyXCBHUTPERSYBJN-SRDWPJGTSA-N
MW803.13 g/mol
LogP12.59
Rot. Bonds25

About (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid

(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid (PubChem CID 67826026) has the molecular formula C50H74O8 and a molecular weight of 803.13 g/mol. Its IUPAC name is (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
PubChem CID67826026
Molecular FormulaC50H74O8
Molecular Weight803.13 g/mol
Exact Mass802.54
IUPAC Name(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
SMILESCCCCCC1CCC(CCCCc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1
InChIInChI=1S/C50H74O8/c1-5-7-9-15-37-21-25-39(26-22-37)17-11-13-19-41-29-33-43(34-30-41)45(51)57-49(3,47(53)54)50(4,48(55)56)58-46(52)44-35-31-42(32-36-44)20-14-12-18-40-27-23-38(24-28-40)16-10-8-6-2/h29-40H,5-28H2,1-4H3,(H,53,54)(H,55,56)/t37?,38?,39?,40?,49-,50-/m0/s1
InChIKeyXCBHUTPERSYBJN-SRDWPJGTSA-N
XLogP12.59
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.13
LogP ≤ 512.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid 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

(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
CID 67826011
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
CID 54548965
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 70444561
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid (CID 67826026) is (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid is CCCCCC1CCC(CCCCc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1.
What is the InChIKey of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid?
The InChIKey is XCBHUTPERSYBJN-SRDWPJGTSA-N. The full InChI is InChI=1S/C50H74O8/c1-5-7-9-15-37-21-25-39(26-22-37)17-11-13-19-41-29-33-43(34-30-41)45(51)57-49(3,47(53)54)50(4,48(55)56)58-46(52)44-35-31-42(32-36-44)20-14-12-18-40-27-23-38(24-28-40)16-10-8-6-2/h29-40H,5-28H2,1-4H3,(H,53,54)(H,55,56)/t37?,38?,39?,40?,49-,50-/m0/s1.
What are the key properties of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid?
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid has a molecular weight of 803.13 g/mol, XLogP of 12.59, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid is sourced from PubChem (CID 67826026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).