2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile

C16H22N2O — CID 101233737

IUPAC2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile
SMILESCC(C)=CCC/C(C)=C\C(=O)CC(C)C(C#N)C#N
InChIInChI=1S/C16H22N2O/c1-12(2)6-5-7-13(3)8-16(19)9-14(4)15(10-17)11-18/h6,8,14-15H,5,7,9H2,1-4H3/b13-8-
InChIKeyLSQKWCPIBDMERU-JYRVWZFOSA-N
MW258.36 g/mol
LogP3.94
Rot. Bonds7

About 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile

2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile (PubChem CID 101233737) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile
PubChem CID101233737
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile
SMILESCC(C)=CCC/C(C)=C\C(=O)CC(C)C(C#N)C#N
InChIInChI=1S/C16H22N2O/c1-12(2)6-5-7-13(3)8-16(19)9-14(4)15(10-17)11-18/h6,8,14-15H,5,7,9H2,1-4H3/b13-8-
InChIKeyLSQKWCPIBDMERU-JYRVWZFOSA-N
XLogP3.94
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyl-N,N-di(propan-2-yl)octacosa-2,6,10,14,18,22,26-heptaenamide
CID 11307844
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
2,8,12-trimethyltrideca-5,7,11-trien-4-one
CID 54329025
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
3,7,11,15-tetramethyl-N-(1-sulfanylethyl)hexadeca-2,6,10,14-tetraenamide
CID 57031108
N-hydroxy-N,3,7-trimethylocta-2,6-dienamide
CID 54538014

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile?
The IUPAC name of 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile (CID 101233737) is 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile?
The canonical SMILES for 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile is CC(C)=CCC/C(C)=C\C(=O)CC(C)C(C#N)C#N.
What is the InChIKey of 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile?
The InChIKey is LSQKWCPIBDMERU-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)6-5-7-13(3)8-16(19)9-14(4)15(10-17)11-18/h6,8,14-15H,5,7,9H2,1-4H3/b13-8-.
What are the key properties of 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile?
2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile has a molecular weight of 258.36 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-6,10-dimethyl-4-oxoundeca-5,9-dien-2-yl]propanedinitrile is sourced from PubChem (CID 101233737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).