6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid

C17H24O2 — CID 71734570

IUPAC6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid
SMILESCC/C=C/c1cc(C)ccc1CCCCCC(=O)O
InChIInChI=1S/C17H24O2/c1-3-4-8-16-13-14(2)11-12-15(16)9-6-5-7-10-17(18)19/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,18,19)/b8-4+
InChIKeyMBKORRFLZXWAJL-XBXARRHUSA-N
MW260.38 g/mol
LogP4.61
Rot. Bonds8

About 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid

6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid (PubChem CID 71734570) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid
PubChem CID71734570
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid
SMILESCC/C=C/c1cc(C)ccc1CCCCCC(=O)O
InChIInChI=1S/C17H24O2/c1-3-4-8-16-13-14(2)11-12-15(16)9-6-5-7-10-17(18)19/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,18,19)/b8-4+
InChIKeyMBKORRFLZXWAJL-XBXARRHUSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid?
The IUPAC name of 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid (CID 71734570) is 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid.
What is the SMILES notation for 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid?
The canonical SMILES for 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid is CC/C=C/c1cc(C)ccc1CCCCCC(=O)O.
What is the InChIKey of 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid?
The InChIKey is MBKORRFLZXWAJL-XBXARRHUSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-8-16-13-14(2)11-12-15(16)9-6-5-7-10-17(18)19/h4,8,11-13H,3,5-7,9-10H2,1-2H3,(H,18,19)/b8-4+.
What are the key properties of 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid?
6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-but-1-enyl]-4-methylphenyl]hexanoic acid is sourced from PubChem (CID 71734570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).