hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

C18H26O4 — CID 91155822

IUPAChexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC)c(OCC)c1
InChIInChI=1S/C18H26O4/c1-4-6-7-8-13-22-18(19)12-10-15-9-11-16(20-3)17(14-15)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyUEJWLHXLJCIONL-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.23
Rot. Bonds10

About hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate

hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 91155822) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID91155822
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namehexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(OC)c(OCC)c1
InChIInChI=1S/C18H26O4/c1-4-6-7-8-13-22-18(19)12-10-15-9-11-16(20-3)17(14-15)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyUEJWLHXLJCIONL-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.23
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

pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
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
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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 91155822) is hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCCCCCOC(=O)C=Cc1ccc(OC)c(OCC)c1.
What is the InChIKey of hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is UEJWLHXLJCIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-6-7-8-13-22-18(19)12-10-15-9-11-16(20-3)17(14-15)21-5-2/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91155822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).