2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid

C21H26O8 — CID 174963495

IUPAC2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid
SMILESCC(C)(C)c1ccc(C2CC2(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H26O8/c1-20(2,3)12-6-4-11(5-7-12)15-10-21(15,13(18(26)27)8-16(22)23)14(19(28)29)9-17(24)25/h4-7,13-15H,8-10H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyASUDMZXSPLDLRR-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.81
Rot. Bonds9

About 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid

2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid (PubChem CID 174963495) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid
PubChem CID174963495
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid
SMILESCC(C)(C)c1ccc(C2CC2(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H26O8/c1-20(2,3)12-6-4-11(5-7-12)15-10-21(15,13(18(26)27)8-16(22)23)14(19(28)29)9-17(24)25/h4-7,13-15H,8-10H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyASUDMZXSPLDLRR-UHFFFAOYSA-N
XLogP2.81
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid (CID 174963495) is 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid is CC(C)(C)c1ccc(C2CC2(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid?
The InChIKey is ASUDMZXSPLDLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-20(2,3)12-6-4-11(5-7-12)15-10-21(15,13(18(26)27)8-16(22)23)14(19(28)29)9-17(24)25/h4-7,13-15H,8-10H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid?
2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid has a molecular weight of 406.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-1-(1,2-dicarboxyethyl)cyclopropyl]butanedioic acid is sourced from PubChem (CID 174963495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).