(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid

C17H22O2 — CID 44605341

IUPAC(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid
SMILESCCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O
InChIInChI=1S/C17H22O2/c1-3-4-5-6-8-16-13-14(2)11-12-15(16)9-7-10-17(18)19/h6-9,11-13H,3-5,10H2,1-2H3,(H,18,19)/b8-6+,9-7+
InChIKeyBPISPUIKHXBPSU-CDJQDVQCSA-N
MW258.36 g/mol
LogP4.69
Rot. Bonds7

About (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid

(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid (PubChem CID 44605341) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid
PubChem CID44605341
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid
SMILESCCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O
InChIInChI=1S/C17H22O2/c1-3-4-5-6-8-16-13-14(2)11-12-15(16)9-7-10-17(18)19/h6-9,11-13H,3-5,10H2,1-2H3,(H,18,19)/b8-6+,9-7+
InChIKeyBPISPUIKHXBPSU-CDJQDVQCSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.69
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 (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid?
The IUPAC name of (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid (CID 44605341) is (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid is CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O.
What is the InChIKey of (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid?
The InChIKey is BPISPUIKHXBPSU-CDJQDVQCSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-4-5-6-8-16-13-14(2)11-12-15(16)9-7-10-17(18)19/h6-9,11-13H,3-5,10H2,1-2H3,(H,18,19)/b8-6+,9-7+.
What are the key properties of (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid?
(E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(E)-hex-1-enyl]-4-methylphenyl]but-3-enoic acid is sourced from PubChem (CID 44605341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).