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

C18H26O3 — CID 174848197

IUPAChexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(CC)c(OC)c1
InChIInChI=1S/C18H26O3/c1-4-6-7-8-13-21-18(19)12-10-15-9-11-16(5-2)17(14-15)20-3/h9-12,14H,4-8,13H2,1-3H3
InChIKeyPKTQFPILGINWCC-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.39
Rot. Bonds9

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

hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate (PubChem CID 174848197) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namehexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
PubChem CID174848197
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namehexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(CC)c(OC)c1
InChIInChI=1S/C18H26O3/c1-4-6-7-8-13-21-18(19)12-10-15-9-11-16(5-2)17(14-15)20-3/h9-12,14H,4-8,13H2,1-3H3
InChIKeyPKTQFPILGINWCC-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
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

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
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
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
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate (CID 174848197) is hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate is CCCCCCOC(=O)C=Cc1ccc(CC)c(OC)c1.
What is the InChIKey of hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate?
The InChIKey is PKTQFPILGINWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-7-8-13-21-18(19)12-10-15-9-11-16(5-2)17(14-15)20-3/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate?
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 174848197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).