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

C17H24O4 — CID 142627715

IUPAChexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24O4/c1-4-5-6-7-12-21-17(18)11-9-14-8-10-15(19-2)16(13-14)20-3/h8-11,13H,4-7,12H2,1-3H3/b11-9+
InChIKeyMHCRSILGLQYHLO-PKNBQFBNSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds9

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

hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 142627715) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID142627715
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namehexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H24O4/c1-4-5-6-7-12-21-17(18)11-9-14-8-10-15(19-2)16(13-14)20-3/h8-11,13H,4-7,12H2,1-3H3/b11-9+
InChIKeyMHCRSILGLQYHLO-PKNBQFBNSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
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
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 hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 142627715) is hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MHCRSILGLQYHLO-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-6-7-12-21-17(18)11-9-14-8-10-15(19-2)16(13-14)20-3/h8-11,13H,4-7,12H2,1-3H3/b11-9+.
What are the key properties of hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 292.38 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 142627715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).