(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid

C24H42O6 — CID 70926789

IUPAC(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
SMILESCC(C)(C)C1CCC(O[C@@H](C(=O)O)[C@@H](OC2CCC(C(C)(C)C)CC2)C(=O)O)CC1
InChIInChI=1S/C24H42O6/c1-23(2,3)15-7-11-17(12-8-15)29-19(21(25)26)20(22(27)28)30-18-13-9-16(10-14-18)24(4,5)6/h15-20H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t15?,16?,17?,18?,19-,20-/m1/s1
InChIKeyCNKFIDIHEQRCAC-MHUBRMLGSA-N
MW426.59 g/mol
LogP5.14
Rot. Bonds7

About (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid

(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid (PubChem CID 70926789) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
PubChem CID70926789
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
SMILESCC(C)(C)C1CCC(O[C@@H](C(=O)O)[C@@H](OC2CCC(C(C)(C)C)CC2)C(=O)O)CC1
InChIInChI=1S/C24H42O6/c1-23(2,3)15-7-11-17(12-8-15)29-19(21(25)26)20(22(27)28)30-18-13-9-16(10-14-18)24(4,5)6/h15-20H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t15?,16?,17?,18?,19-,20-/m1/s1
InChIKeyCNKFIDIHEQRCAC-MHUBRMLGSA-N
XLogP5.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid with MolForge

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Related Compounds

(2S)-2-cyclopropyloxy-3-methylpentanoic acid
CID 170443442
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
CID 51351178
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
CID 172766760
CID 172766760
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
CID 10927813
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
4-(4-tert-butylcyclohexyl)oxycyclohexan-1-ol
CID 102283442
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid (CID 70926789) is (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid is CC(C)(C)C1CCC(O[C@@H](C(=O)O)[C@@H](OC2CCC(C(C)(C)C)CC2)C(=O)O)CC1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid?
The InChIKey is CNKFIDIHEQRCAC-MHUBRMLGSA-N. The full InChI is InChI=1S/C24H42O6/c1-23(2,3)15-7-11-17(12-8-15)29-19(21(25)26)20(22(27)28)30-18-13-9-16(10-14-18)24(4,5)6/h15-20H,7-14H2,1-6H3,(H,25,26)(H,27,28)/t15?,16?,17?,18?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid?
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid has a molecular weight of 426.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid is sourced from PubChem (CID 70926789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).