nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C20H30O4 — CID 164675970

IUPACnonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-2)19(16-17)23-3/h11-14,16H,4-10,15H2,1-3H3/b14-12+
InChIKeySFZSOYWKWFIADR-WYMLVPIESA-N
MW334.46 g/mol
LogP5.01
Rot. Bonds12

About nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 164675970) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namenonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID164675970
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namenonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-2)19(16-17)23-3/h11-14,16H,4-10,15H2,1-3H3/b14-12+
InChIKeySFZSOYWKWFIADR-WYMLVPIESA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335

Frequently Asked Questions

What is the IUPAC name of nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 164675970) is nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SFZSOYWKWFIADR-WYMLVPIESA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-7-8-9-10-15-24-20(21)14-12-17-11-13-18(22-2)19(16-17)23-3/h11-14,16H,4-10,15H2,1-3H3/b14-12+.
What are the key properties of nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164675970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).