2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid

C19H24O5 — CID 67524040

IUPAC2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid
SMILESO=C(c1ccc(CCCCCCC(C(=O)O)C(=O)O)cc1)C1CC1
InChIInChI=1S/C19H24O5/c20-17(15-11-12-15)14-9-7-13(8-10-14)5-3-1-2-4-6-16(18(21)22)19(23)24/h7-10,15-16H,1-6,11-12H2,(H,21,22)(H,23,24)
InChIKeyBEFMRASJYQZRJA-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.56
Rot. Bonds11

About 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid

2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid (PubChem CID 67524040) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid.

Molecular Properties

Compound Name2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid
PubChem CID67524040
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid
SMILESO=C(c1ccc(CCCCCCC(C(=O)O)C(=O)O)cc1)C1CC1
InChIInChI=1S/C19H24O5/c20-17(15-11-12-15)14-9-7-13(8-10-14)5-3-1-2-4-6-16(18(21)22)19(23)24/h7-10,15-16H,1-6,11-12H2,(H,21,22)(H,23,24)
InChIKeyBEFMRASJYQZRJA-UHFFFAOYSA-N
XLogP3.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(8-phenyloctyl)propanedioic acid
CID 20544236
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
CID 175091315
cyclopentyl-(4-pentylphenyl)methanone
CID 146007805
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
(4-butylphenyl)-cyclobutylmethanone;ethane
CID 177148339
2-benzoyl-11-phenylundecanoic acid
CID 54512178
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080
(4-propan-2-ylcyclohexyl)-(4-propylphenyl)methanone
CID 65425046
2-[4-(cyclopropanecarbonyl)phenyl]ethyl 2-methylpropanoate
CID 175396158
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(6-methylheptyl)benzoic acid
CID 70349425
cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone
CID 90703220

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid?
The IUPAC name of 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid (CID 67524040) is 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid.
What is the SMILES notation for 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid?
The canonical SMILES for 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid is O=C(c1ccc(CCCCCCC(C(=O)O)C(=O)O)cc1)C1CC1.
What is the InChIKey of 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid?
The InChIKey is BEFMRASJYQZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c20-17(15-11-12-15)14-9-7-13(8-10-14)5-3-1-2-4-6-16(18(21)22)19(23)24/h7-10,15-16H,1-6,11-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid?
2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid has a molecular weight of 332.40 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(cyclopropanecarbonyl)phenyl]hexyl]propanedioic acid is sourced from PubChem (CID 67524040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).