(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid

C15H20O4 — CID 121432751

IUPAC(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESCCCCOc1cc(/C=C/C(=O)O)c(C)cc1OC
InChIInChI=1S/C15H20O4/c1-4-5-8-19-14-10-12(6-7-15(16)17)11(2)9-13(14)18-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b7-6+
InChIKeyXSTFRJMNNXAPGN-VOTSOKGWSA-N
MW264.32 g/mol
LogP3.28
Rot. Bonds7

About (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid

(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid (PubChem CID 121432751) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
PubChem CID121432751
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
SMILESCCCCOc1cc(/C=C/C(=O)O)c(C)cc1OC
InChIInChI=1S/C15H20O4/c1-4-5-8-19-14-10-12(6-7-15(16)17)11(2)9-13(14)18-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b7-6+
InChIKeyXSTFRJMNNXAPGN-VOTSOKGWSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)-N-[2-(3-butoxy-4-methoxyphenyl)ethyl]prop-2-enamide
CID 121432743
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid (CID 121432751) is (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid is CCCCOc1cc(/C=C/C(=O)O)c(C)cc1OC.
What is the InChIKey of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
The InChIKey is XSTFRJMNNXAPGN-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-8-19-14-10-12(6-7-15(16)17)11(2)9-13(14)18-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid?
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 121432751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).