dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H36O4 — CID 71347266

IUPACdodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(24)17-15-20-14-16-21(25-2)22(19-20)26-3/h14-17,19H,4-13,18H2,1-3H3
InChIKeyMKAHKRGPOWFCRA-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.18
Rot. Bonds15

About dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 71347266) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namedodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID71347266
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namedodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(24)17-15-20-14-16-21(25-2)22(19-20)26-3/h14-17,19H,4-13,18H2,1-3H3
InChIKeyMKAHKRGPOWFCRA-UHFFFAOYSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.18
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

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
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 dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 71347266) is dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MKAHKRGPOWFCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-13-18-27-23(24)17-15-20-14-16-21(25-2)22(19-20)26-3/h14-17,19H,4-13,18H2,1-3H3.
What are the key properties of dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 376.54 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71347266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).