2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C20H30O5 — CID 91148394

IUPAC2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-15(7-2)14-25-20(21)11-10-16-12-18(23-4)19(24-5)13-17(16)22-3/h10-13,15H,6-9,14H2,1-5H3
InChIKeyXFMQYWFVMBRSGO-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.49
Rot. Bonds11

About 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate

2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 91148394) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID91148394
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C20H30O5/c1-6-8-9-15(7-2)14-25-20(21)11-10-16-12-18(23-4)19(24-5)13-17(16)22-3/h10-13,15H,6-9,14H2,1-5H3
InChIKeyXFMQYWFVMBRSGO-UHFFFAOYSA-N
XLogP4.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoate
CID 162345640
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 91148394) is 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)C=Cc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XFMQYWFVMBRSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-8-9-15(7-2)14-25-20(21)11-10-16-12-18(23-4)19(24-5)13-17(16)22-3/h10-13,15H,6-9,14H2,1-5H3.
What are the key properties of 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91148394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).