2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C18H26O3 — CID 5355130

IUPAC2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKeyYBGZDTIWKVFICR-JLHYYAGUSA-N
MW290.40 g/mol
LogP4.47
Rot. Bonds9

About 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 5355130) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID5355130
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKeyYBGZDTIWKVFICR-JLHYYAGUSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 5355130) is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YBGZDTIWKVFICR-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+.
What are the key properties of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).