(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid

C16H20O3 — CID 116822546

IUPAC(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
SMILESCOc1cc(C(C)C)ccc1/C(C)=C/C=C/C(=O)O
InChIInChI=1S/C16H20O3/c1-11(2)13-8-9-14(15(10-13)19-4)12(3)6-5-7-16(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,12-6+
InChIKeyADDNLAXJZNSKKI-YTEPGLGFSA-N
MW260.33 g/mol
LogP3.86
Rot. Bonds5

About (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid

(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid (PubChem CID 116822546) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
PubChem CID116822546
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
SMILESCOc1cc(C(C)C)ccc1/C(C)=C/C=C/C(=O)O
InChIInChI=1S/C16H20O3/c1-11(2)13-8-9-14(15(10-13)19-4)12(3)6-5-7-16(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,12-6+
InChIKeyADDNLAXJZNSKKI-YTEPGLGFSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(2-methoxy-4-propan-2-ylphenyl)-4-methylpent-2-enoic acid
CID 82302738
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
CID 116822554
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
2-amino-1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropan-1-one
CID 116915369
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
N-tert-butyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762942
2-methoxy-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 110762907
1-(2-methoxy-4-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanone
CID 98784318
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
[1-(hydroxymethyl)cyclobutyl]-(2-methoxy-4-propan-2-ylphenyl)methanone
CID 116921965
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid (CID 116822546) is (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid is COc1cc(C(C)C)ccc1/C(C)=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid?
The InChIKey is ADDNLAXJZNSKKI-YTEPGLGFSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)13-8-9-14(15(10-13)19-4)12(3)6-5-7-16(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,12-6+.
What are the key properties of (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid?
(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).