(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid

C16H18O3 — CID 173292935

IUPAC(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCOc1ccc(/C(C)=C\C=C\C(C)=CC(=O)O)cc1
InChIInChI=1S/C16H18O3/c1-12(11-16(17)18)5-4-6-13(2)14-7-9-15(19-3)10-8-14/h4-11H,1-3H3,(H,17,18)/b5-4+,12-11?,13-6-
InChIKeyKIEWOPPSWSWQSB-KPMMAKIISA-N
MW258.32 g/mol
LogP3.69
Rot. Bonds5

About (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid

(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 173292935) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID173292935
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCOc1ccc(/C(C)=C\C=C\C(C)=CC(=O)O)cc1
InChIInChI=1S/C16H18O3/c1-12(11-16(17)18)5-4-6-13(2)14-7-9-15(19-3)10-8-14/h4-11H,1-3H3,(H,17,18)/b5-4+,12-11?,13-6-
InChIKeyKIEWOPPSWSWQSB-KPMMAKIISA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.69
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'}

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Related Compounds

(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 125306901
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
4-(4-methoxyphenyl)pent-3-enoic acid
CID 57142531

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid (CID 173292935) is (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid is COc1ccc(/C(C)=C\C=C\C(C)=CC(=O)O)cc1.
What is the InChIKey of (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is KIEWOPPSWSWQSB-KPMMAKIISA-N. The full InChI is InChI=1S/C16H18O3/c1-12(11-16(17)18)5-4-6-13(2)14-7-9-15(19-3)10-8-14/h4-11H,1-3H3,(H,17,18)/b5-4+,12-11?,13-6-.
What are the key properties of (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 173292935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).