(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid

C16H22O3 — CID 82302728

IUPAC(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid
SMILESCOc1cc(C)c(/C=C/CC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-11-9-14(19-5)13(16(2,3)4)10-12(11)7-6-8-15(17)18/h6-7,9-10H,8H2,1-5H3,(H,17,18)/b7-6+
InChIKeyXBQGWUUETWWDCR-VOTSOKGWSA-N
MW262.35 g/mol
LogP3.79
Rot. Bonds4

About (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid

(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid (PubChem CID 82302728) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid
PubChem CID82302728
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid
SMILESCOc1cc(C)c(/C=C/CC(=O)O)cc1C(C)(C)C
InChIInChI=1S/C16H22O3/c1-11-9-14(19-5)13(16(2,3)4)10-12(11)7-6-8-15(17)18/h6-7,9-10H,8H2,1-5H3,(H,17,18)/b7-6+
InChIKeyXBQGWUUETWWDCR-VOTSOKGWSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6-methoxy-4-methyl-3-pyridinyl)but-3-enoic acid
CID 170483660
4-tert-butyl-5-methoxy-2-methylbenzaldehyde
CID 105459168
4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
CID 170484443
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
2-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-hydroxyacetic acid
CID 82481489
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-methoxypropan-1-one
CID 82053745
2-amino-N-[(5-tert-butyl-4-methoxy-2-methylphenyl)methyl]acetamide
CID 96678465
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-2-(ethylamino)ethanone
CID 94978957

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid (CID 82302728) is (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid is COc1cc(C)c(/C=C/CC(=O)O)cc1C(C)(C)C.
What is the InChIKey of (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid?
The InChIKey is XBQGWUUETWWDCR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-9-14(19-5)13(16(2,3)4)10-12(11)7-6-8-15(17)18/h6-7,9-10H,8H2,1-5H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid?
(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 82302728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).