(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile

C15H23NO — CID 15046992

IUPAC(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile
SMILESC=CCC(C#N)CC(=O)/C=C/CCCCCC
InChIInChI=1S/C15H23NO/c1-3-5-6-7-8-9-11-15(17)12-14(13-16)10-4-2/h4,9,11,14H,2-3,5-8,10,12H2,1H3/b11-9+
InChIKeyWJBTXXWXGMSKMC-PKNBQFBNSA-N
MW233.35 g/mol
LogP4.19
Rot. Bonds10

About (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile

(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile (PubChem CID 15046992) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile.

Molecular Properties

Compound Name(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile
PubChem CID15046992
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile
SMILESC=CCC(C#N)CC(=O)/C=C/CCCCCC
InChIInChI=1S/C15H23NO/c1-3-5-6-7-8-9-11-15(17)12-14(13-16)10-4-2/h4,9,11,14H,2-3,5-8,10,12H2,1H3/b11-9+
InChIKeyWJBTXXWXGMSKMC-PKNBQFBNSA-N
XLogP4.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexenylcarbonylacetonitrile
CID 13537566
4-Oxocyclohex-2-ene-1-carbonitrile
CID 18973700
5-Octenenitrile, 4-(1-methylethyl)-7-oxo-, (E)-(+/-)-
CID 14565826
(4R,4aR,8aR)-4,8,8-trimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
CID 11229651
(6E)-5-oxo-6-octenenitrile
CID 11423627
3-(4-Methyl-6-oxocyclohexen-1-yl)propanenitrile
CID 14287586
(R)-3-(4-methyl-6-oxocyclohex-1-en-1-yl)propanenitrile
CID 14287587
6,10-Dimethyl-4-oxoundec-9-enenitrile
CID 14787616
2-(5-Oxocyclohex-3-en-1-yl)acetonitrile
CID 71519105
3-Methyl-6-oxocyclohexene-1-carbonitrile
CID 85898792
(E)-6-oxonon-7-enenitrile
CID 101091125
2-(6-Oxo-4-prop-1-en-2-ylcyclohexen-1-yl)acetonitrile
CID 123595800

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile?
The IUPAC name of (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile (CID 15046992) is (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile.
What is the SMILES notation for (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile?
The canonical SMILES for (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile is C=CCC(C#N)CC(=O)/C=C/CCCCCC.
What is the InChIKey of (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile?
The InChIKey is WJBTXXWXGMSKMC-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H23NO/c1-3-5-6-7-8-9-11-15(17)12-14(13-16)10-4-2/h4,9,11,14H,2-3,5-8,10,12H2,1H3/b11-9+.
What are the key properties of (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile?
(E)-4-oxo-2-prop-2-enyldodec-5-enenitrile has a molecular weight of 233.35 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-2-prop-2-enyldodec-5-enenitrile is sourced from PubChem (CID 15046992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).