3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid

C18H26O3 — CID 66719904

IUPAC3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCCCc1c(C=CC(=O)O)ccc(OC)c1CC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-9-16-14(11-13-18(19)20)10-12-17(21-3)15(16)5-2/h10-13H,4-9H2,1-3H3,(H,19,20)
InChIKeyKUDSPZOSAACRIY-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.48
Rot. Bonds9

About 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid

3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 66719904) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
PubChem CID66719904
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
SMILESCCCCCCc1c(C=CC(=O)O)ccc(OC)c1CC
InChIInChI=1S/C18H26O3/c1-4-6-7-8-9-16-14(11-13-18(19)20)10-12-17(21-3)15(16)5-2/h10-13H,4-9H2,1-3H3,(H,19,20)
InChIKeyKUDSPZOSAACRIY-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid (CID 66719904) is 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid is CCCCCCc1c(C=CC(=O)O)ccc(OC)c1CC.
What is the InChIKey of 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is KUDSPZOSAACRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-7-8-9-16-14(11-13-18(19)20)10-12-17(21-3)15(16)5-2/h10-13H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid?
3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 66719904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).