(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid

C15H18O4 — CID 116822554

IUPAC(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
SMILESCOc1cc(C)c(/C(C)=C/C=C/C(=O)O)cc1OC
InChIInChI=1S/C15H18O4/c1-10(6-5-7-15(16)17)12-9-14(19-4)13(18-3)8-11(12)2/h5-9H,1-4H3,(H,16,17)/b7-5+,10-6+
InChIKeyJUSSRVDMBXSLAU-YLNKAEQOSA-N
MW262.31 g/mol
LogP3.06
Rot. Bonds5

About (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid

(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid (PubChem CID 116822554) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
PubChem CID116822554
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid
SMILESCOc1cc(C)c(/C(C)=C/C=C/C(=O)O)cc1OC
InChIInChI=1S/C15H18O4/c1-10(6-5-7-15(16)17)12-9-14(19-4)13(18-3)8-11(12)2/h5-9H,1-4H3,(H,16,17)/b7-5+,10-6+
InChIKeyJUSSRVDMBXSLAU-YLNKAEQOSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(2-methoxy-4-propan-2-ylphenyl)hexa-2,4-dienoic acid
CID 116822546
(2E,4E)-5-(5-chloro-2-methoxy-3-methylphenyl)hexa-2,4-dienoic acid
CID 116822547
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
1-(3,4-dimethoxyphenyl)ethanone;1-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methylbenzene
CID 143845030
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid (CID 116822554) is (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid is COc1cc(C)c(/C(C)=C/C=C/C(=O)O)cc1OC.
What is the InChIKey of (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid?
The InChIKey is JUSSRVDMBXSLAU-YLNKAEQOSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(6-5-7-15(16)17)12-9-14(19-4)13(18-3)8-11(12)2/h5-9H,1-4H3,(H,16,17)/b7-5+,10-6+.
What are the key properties of (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid?
(2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4,5-dimethoxy-2-methylphenyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).