diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate

C52H82O6 — CID 67826302

IUPACdiethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate
SMILESCCCCCC1CCC(CCCCc2ccc(CO[C@@H](C(=O)OCC)[C@@H](OCc3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)OCC)cc2)CC1
InChIInChI=1S/C52H82O6/c1-5-9-11-17-41-23-27-43(28-24-41)19-13-15-21-45-31-35-47(36-32-45)39-57-49(51(53)55-7-3)50(52(54)56-8-4)58-40-48-37-33-46(34-38-48)22-16-14-20-44-29-25-42(26-30-44)18-12-10-6-2/h31-38,41-44,49-50H,5-30,39-40H2,1-4H3/t41?,42?,43?,44?,49-,50-/m1/s1
InChIKeyMKHMPOSISLDXJJ-GKSFQWJWSA-N
MW803.22 g/mol
LogP13.48
Rot. Bonds29

About diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate

diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate (PubChem CID 67826302) has the molecular formula C52H82O6 and a molecular weight of 803.22 g/mol. Its IUPAC name is diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate
PubChem CID67826302
Molecular FormulaC52H82O6
Molecular Weight803.22 g/mol
Exact Mass802.61
IUPAC Namediethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate
SMILESCCCCCC1CCC(CCCCc2ccc(CO[C@@H](C(=O)OCC)[C@@H](OCc3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)OCC)cc2)CC1
InChIInChI=1S/C52H82O6/c1-5-9-11-17-41-23-27-43(28-24-41)19-13-15-21-45-31-35-47(36-32-45)39-57-49(51(53)55-7-3)50(52(54)56-8-4)58-40-48-37-33-46(34-38-48)22-16-14-20-44-29-25-42(26-30-44)18-12-10-6-2/h31-38,41-44,49-50H,5-30,39-40H2,1-4H3/t41?,42?,43?,44?,49-,50-/m1/s1
InChIKeyMKHMPOSISLDXJJ-GKSFQWJWSA-N
XLogP13.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.22
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate 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

4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
4-[4-(4-pentylcyclohexyl)butyl]benzenecarboximidamide
CID 18965918

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate?
The IUPAC name of diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate (CID 67826302) is diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate.
What is the SMILES notation for diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate?
The canonical SMILES for diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate is CCCCCC1CCC(CCCCc2ccc(CO[C@@H](C(=O)OCC)[C@@H](OCc3ccc(CCCCC4CCC(CCCCC)CC4)cc3)C(=O)OCC)cc2)CC1.
What is the InChIKey of diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate?
The InChIKey is MKHMPOSISLDXJJ-GKSFQWJWSA-N. The full InChI is InChI=1S/C52H82O6/c1-5-9-11-17-41-23-27-43(28-24-41)19-13-15-21-45-31-35-47(36-32-45)39-57-49(51(53)55-7-3)50(52(54)56-8-4)58-40-48-37-33-46(34-38-48)22-16-14-20-44-29-25-42(26-30-44)18-12-10-6-2/h31-38,41-44,49-50H,5-30,39-40H2,1-4H3/t41?,42?,43?,44?,49-,50-/m1/s1.
What are the key properties of diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate?
diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate has a molecular weight of 803.22 g/mol, XLogP of 13.48, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]phenyl]methoxy]butanedioate is sourced from PubChem (CID 67826302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).