(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid

C16H22O4 — CID 70074227

IUPAC(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
SMILESCCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyZWZUMHQJPFYTDW-AWEZNQCLSA-N
MW278.35 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid

(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid (PubChem CID 70074227) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
PubChem CID70074227
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
SMILESCCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyZWZUMHQJPFYTDW-AWEZNQCLSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3,3-dimethylbutanoic acid;(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074226
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
2-heptylpentanedioic acid
CID 18353896
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
CID 142115464
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The IUPAC name of (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid (CID 70074227) is (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid is CCCc1ccc(CC[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
The InChIKey is ZWZUMHQJPFYTDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-12-4-6-13(7-5-12)8-9-14(16(19)20)10-11-15(17)18/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid?
(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid has a molecular weight of 278.35 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid is sourced from PubChem (CID 70074227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).