2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate

C24H29NO2 — CID 91370106

IUPAC2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6,8-10,13-16,19H,3-5,7,11-12,18H2,1-2H3
InChIKeyNCROBFFFOZEPLZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.00
Rot. Bonds9

About 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate

2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate (PubChem CID 91370106) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
PubChem CID91370106
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
SMILESCCCCC(CC)COC(=O)C(C#N)=C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C24H29NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6,8-10,13-16,19H,3-5,7,11-12,18H2,1-2H3
InChIKeyNCROBFFFOZEPLZ-UHFFFAOYSA-N
XLogP6.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
CID 87069226
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
CID 146188162
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
benzoic acid;2-ethylhexyl benzoate
CID 90214866

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate?
The IUPAC name of 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate (CID 91370106) is 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate is CCCCC(CC)COC(=O)C(C#N)=C(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate?
The InChIKey is NCROBFFFOZEPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6,8-10,13-16,19H,3-5,7,11-12,18H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate?
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate has a molecular weight of 363.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate is sourced from PubChem (CID 91370106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).