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

C48H70O10 — CID 67826011

IUPAC(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
SMILESCCCCCC1CCC(CCCOc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1
InChIInChI=1S/C48H70O10/c1-5-7-9-13-35-17-21-37(22-18-35)15-11-33-55-41-29-25-39(26-30-41)43(49)57-47(3,45(51)52)48(4,46(53)54)58-44(50)40-27-31-42(32-28-40)56-34-12-16-38-23-19-36(20-24-38)14-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3,(H,51,52)(H,53,54)/t35?,36?,37?,38?,47-,48-/m0/s1
InChIKeyQYDJRQXZFZOMHI-RGLRIHSTSA-N
MW807.08 g/mol
LogP11.48
Rot. Bonds25

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

(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid (PubChem CID 67826011) has the molecular formula C48H70O10 and a molecular weight of 807.08 g/mol. Its IUPAC name is (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
PubChem CID67826011
Molecular FormulaC48H70O10
Molecular Weight807.08 g/mol
Exact Mass806.50
IUPAC Name(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid
SMILESCCCCCC1CCC(CCCOc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1
InChIInChI=1S/C48H70O10/c1-5-7-9-13-35-17-21-37(22-18-35)15-11-33-55-41-29-25-39(26-30-41)43(49)57-47(3,45(51)52)48(4,46(53)54)58-44(50)40-27-31-42(32-28-40)56-34-12-16-38-23-19-36(20-24-38)14-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3,(H,51,52)(H,53,54)/t35?,36?,37?,38?,47-,48-/m0/s1
InChIKeyQYDJRQXZFZOMHI-RGLRIHSTSA-N
XLogP11.48
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid (CID 67826011) is (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid is CCCCCC1CCC(CCCOc2ccc(C(=O)O[C@@](C)(C(=O)O)[C@@](C)(OC(=O)c3ccc(OCCCC4CCC(CCCCC)CC4)cc3)C(=O)O)cc2)CC1.
What is the InChIKey of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid?
The InChIKey is QYDJRQXZFZOMHI-RGLRIHSTSA-N. The full InChI is InChI=1S/C48H70O10/c1-5-7-9-13-35-17-21-37(22-18-35)15-11-33-55-41-29-25-39(26-30-41)43(49)57-47(3,45(51)52)48(4,46(53)54)58-44(50)40-27-31-42(32-28-40)56-34-12-16-38-23-19-36(20-24-38)14-10-8-6-2/h25-32,35-38H,5-24,33-34H2,1-4H3,(H,51,52)(H,53,54)/t35?,36?,37?,38?,47-,48-/m0/s1.
What are the key properties of (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid?
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid has a molecular weight of 807.08 g/mol, XLogP of 11.48, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dimethyl-2,3-bis[[4-[3-(4-pentylcyclohexyl)propoxy]benzoyl]oxy]butanedioic acid is sourced from PubChem (CID 67826011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).