2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate

C17H23IO2 — CID 140807756

IUPAC2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C17H23IO2/c1-3-5-6-14(4-2)13-20-17(19)12-9-15-7-10-16(18)11-8-15/h7-12,14H,3-6,13H2,1-2H3
InChIKeyMDISCWWFEXLIGK-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.06
Rot. Bonds8

About 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate

2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate (PubChem CID 140807756) has the molecular formula C17H23IO2 and a molecular weight of 386.27 g/mol. Its IUPAC name is 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
PubChem CID140807756
Molecular FormulaC17H23IO2
Molecular Weight386.27 g/mol
Exact Mass386.07
IUPAC Name2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)C=Cc1ccc(I)cc1
InChIInChI=1S/C17H23IO2/c1-3-5-6-14(4-2)13-20-17(19)12-9-15-7-10-16(18)11-8-15/h7-12,14H,3-6,13H2,1-2H3
InChIKeyMDISCWWFEXLIGK-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
CID 134497677
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate (CID 140807756) is 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate is CCCCC(CC)COC(=O)C=Cc1ccc(I)cc1.
What is the InChIKey of 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate?
The InChIKey is MDISCWWFEXLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IO2/c1-3-5-6-14(4-2)13-20-17(19)12-9-15-7-10-16(18)11-8-15/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate?
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate has a molecular weight of 386.27 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate is sourced from PubChem (CID 140807756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).