(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid

C17H24O2 — CID 116865934

IUPAC(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CC/C=C/C(=O)O
InChIInChI=1S/C17H24O2/c1-12-10-14(17(3,4)5)11-13(2)15(12)8-6-7-9-16(18)19/h7,9-11H,6,8H2,1-5H3,(H,18,19)/b9-7+
InChIKeyFHXDZOZOWIOGBF-VQHVLOKHSA-N
MW260.38 g/mol
LogP4.17
Rot. Bonds4

About (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid

(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid (PubChem CID 116865934) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid
PubChem CID116865934
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1CC/C=C/C(=O)O
InChIInChI=1S/C17H24O2/c1-12-10-14(17(3,4)5)11-13(2)15(12)8-6-7-9-16(18)19/h7,9-11H,6,8H2,1-5H3,(H,18,19)/b9-7+
InChIKeyFHXDZOZOWIOGBF-VQHVLOKHSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
CID 98015684
4-(4-tert-butyl-2,6-dimethylphenyl)butanehydrazide
CID 116843609
(Z)-5-(4-methylnaphthalen-1-yl)pent-2-enoic acid
CID 176715175
2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]acetamide
CID 115260120
(E)-hex-2-enoic acid
CID 5282707
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pent-2-enoic acid
CID 175357023
1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one
CID 61380160
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
CID 95461659
hepta-2,5-dienedioic acid
CID 74058962
docosakis(hex-2-enoic acid);phosphane
CID 174896095
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927037
(E)-4-[2-(hydroxymethyl)-4,5-dimethylphenyl]but-2-enoic acid
CID 174443651

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid?
The IUPAC name of (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid (CID 116865934) is (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid is Cc1cc(C(C)(C)C)cc(C)c1CC/C=C/C(=O)O.
What is the InChIKey of (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid?
The InChIKey is FHXDZOZOWIOGBF-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H24O2/c1-12-10-14(17(3,4)5)11-13(2)15(12)8-6-7-9-16(18)19/h7,9-11H,6,8H2,1-5H3,(H,18,19)/b9-7+.
What are the key properties of (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid?
(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid is sourced from PubChem (CID 116865934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).