(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile

C15H23NO — CID 11806573

IUPAC(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile
SMILESC/C=C/[C@@H](O)[C@H](C#N)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H23NO/c1-5-7-15(17)14(11-16)10-13(4)9-6-8-12(2)3/h5,7-8,10,14-15,17H,6,9H2,1-4H3/b7-5+,13-10+/t14-,15+/m0/s1
InChIKeyCXWWSGINDCYKLG-ROMJBXORSA-N
MW233.35 g/mol
LogP3.76
Rot. Bonds6

About (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile

(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile (PubChem CID 11806573) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile.

Molecular Properties

Compound Name(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile
PubChem CID11806573
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile
SMILESC/C=C/[C@@H](O)[C@H](C#N)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H23NO/c1-5-7-15(17)14(11-16)10-13(4)9-6-8-12(2)3/h5,7-8,10,14-15,17H,6,9H2,1-4H3/b7-5+,13-10+/t14-,15+/m0/s1
InChIKeyCXWWSGINDCYKLG-ROMJBXORSA-N
XLogP3.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-4,8-dimethylnona-3,7-dienenitrile
CID 74039330
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
(10S)-2,6,10-trimethyltrideca-2,6,11-triene
CID 57030104
(6E,11E)-2,6,10-trimethyltrideca-2,6,11-triene
CID 148658393
(6E)-8-ethyl-2,6-dimethyldeca-2,6-diene
CID 174724877
(3E)-1,1,1-trifluoro-4,8-dimethylnona-3,7-dien-2-ol
CID 56942415
(3E)-4,8-dimethyl-2-morpholin-4-ylnona-3,7-dienenitrile
CID 12781848

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile?
The IUPAC name of (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile (CID 11806573) is (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile.
What is the SMILES notation for (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile?
The canonical SMILES for (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile is C/C=C/[C@@H](O)[C@H](C#N)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile?
The InChIKey is CXWWSGINDCYKLG-ROMJBXORSA-N. The full InChI is InChI=1S/C15H23NO/c1-5-7-15(17)14(11-16)10-13(4)9-6-8-12(2)3/h5,7-8,10,14-15,17H,6,9H2,1-4H3/b7-5+,13-10+/t14-,15+/m0/s1.
What are the key properties of (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile?
(2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile has a molecular weight of 233.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-2-[(E,1R)-1-hydroxybut-2-enyl]-4,8-dimethylnona-3,7-dienenitrile is sourced from PubChem (CID 11806573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).