2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate

C21H27BrO2 — CID 134497677

IUPAC2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(C#CCCBr)cc1
InChIInChI=1S/C21H27BrO2/c1-3-5-8-18(4-2)17-24-21(23)15-14-20-12-10-19(11-13-20)9-6-7-16-22/h10-15,18H,3-5,7-8,16-17H2,1-2H3/b15-14+
InChIKeyJHIOVDSFWXGYSO-CCEZHUSRSA-N
MW391.35 g/mol
LogP5.60
Rot. Bonds9

About 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate

2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate (PubChem CID 134497677) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
PubChem CID134497677
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(C#CCCBr)cc1
InChIInChI=1S/C21H27BrO2/c1-3-5-8-18(4-2)17-24-21(23)15-14-20-12-10-19(11-13-20)9-6-7-16-22/h10-15,18H,3-5,7-8,16-17H2,1-2H3/b15-14+
InChIKeyJHIOVDSFWXGYSO-CCEZHUSRSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoate
CID 162345640

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate (CID 134497677) is 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(C#CCCBr)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate?
The InChIKey is JHIOVDSFWXGYSO-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-3-5-8-18(4-2)17-24-21(23)15-14-20-12-10-19(11-13-20)9-6-7-16-22/h10-15,18H,3-5,7-8,16-17H2,1-2H3/b15-14+.
What are the key properties of 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate?
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate is sourced from PubChem (CID 134497677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).