(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid

C17H24O2 — CID 95466871

IUPAC(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
SMILESCc1ccc(C(C)(C)C)cc1/C=C/CCCC(=O)O
InChIInChI=1S/C17H24O2/c1-13-10-11-15(17(2,3)4)12-14(13)8-6-5-7-9-16(18)19/h6,8,10-12H,5,7,9H2,1-4H3,(H,18,19)/b8-6+
InChIKeyVWFXCQXIBXBXFO-SOFGYWHQSA-N
MW260.38 g/mol
LogP4.56
Rot. Bonds5

About (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid

(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid (PubChem CID 95466871) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
PubChem CID95466871
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
SMILESCc1ccc(C(C)(C)C)cc1/C=C/CCCC(=O)O
InChIInChI=1S/C17H24O2/c1-13-10-11-15(17(2,3)4)12-14(13)8-6-5-7-9-16(18)19/h6,8,10-12H,5,7,9H2,1-4H3,(H,18,19)/b8-6+
InChIKeyVWFXCQXIBXBXFO-SOFGYWHQSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.56
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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Related Compounds

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3-(P-Tolyl)Propionic Acid
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Mesitylacetic acid
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Lorneic Acid A
CID 44605341
5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
beta-Phenylisovaleric acid
CID 13890
2,2-Dimethyl-3-phenylpropanoic acid
CID 21880
2-(3,4-Dimethylphenyl)acetic acid
CID 296013
3-(3-Methylphenyl)propionic acid
CID 138042

Frequently Asked Questions

What is the IUPAC name of (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid?
The IUPAC name of (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid (CID 95466871) is (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid is Cc1ccc(C(C)(C)C)cc1/C=C/CCCC(=O)O.
What is the InChIKey of (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid?
The InChIKey is VWFXCQXIBXBXFO-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24O2/c1-13-10-11-15(17(2,3)4)12-14(13)8-6-5-7-9-16(18)19/h6,8,10-12H,5,7,9H2,1-4H3,(H,18,19)/b8-6+.
What are the key properties of (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid?
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid is sourced from PubChem (CID 95466871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).