2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid

C19H26O4 — CID 90311440

IUPAC2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid
SMILESCCCCC(=C(C(=O)O)C(=O)O)c1cccc(CCCC)c1C
InChIInChI=1S/C19H26O4/c1-4-6-9-14-10-8-12-15(13(14)3)16(11-7-5-2)17(18(20)21)19(22)23/h8,10,12H,4-7,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBMFVGZOFOYDDHE-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.45
Rot. Bonds9

About 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid

2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid (PubChem CID 90311440) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid
PubChem CID90311440
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid
SMILESCCCCC(=C(C(=O)O)C(=O)O)c1cccc(CCCC)c1C
InChIInChI=1S/C19H26O4/c1-4-6-9-14-10-8-12-15(13(14)3)16(11-7-5-2)17(18(20)21)19(22)23/h8,10,12H,4-7,9,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBMFVGZOFOYDDHE-UHFFFAOYSA-N
XLogP4.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 67715535
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bis(2-methyl-3-propylphenyl)methanone
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3-butyl-2-hydroxybenzoic acid
CID 18681512
azane;2-butylbenzoic acid
CID 174819524
3-butylphthalic acid;hydrate
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2-methyl-3-propylbenzamide
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2-(1-phenylheptylidene)propanedioic acid
CID 90121852
3-butyl-2-carbamoylbenzoic acid
CID 20544630
4,6-dibutylbenzene-1,3-dicarboxylic acid
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1-methyl-2-(2-methylhept-2-en-3-yl)benzene
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid?
The IUPAC name of 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid (CID 90311440) is 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid?
The canonical SMILES for 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid is CCCCC(=C(C(=O)O)C(=O)O)c1cccc(CCCC)c1C.
What is the InChIKey of 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid?
The InChIKey is BMFVGZOFOYDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-6-9-14-10-8-12-15(13(14)3)16(11-7-5-2)17(18(20)21)19(22)23/h8,10,12H,4-7,9,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid?
2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid has a molecular weight of 318.41 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butyl-2-methylphenyl)pentylidene]propanedioic acid is sourced from PubChem (CID 90311440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).