(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile

C17H27NO — CID 11953424

IUPAC(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile
SMILESC=CCCCCCCCCC(O)/C(C#N)=C/C=C/C
InChIInChI=1S/C17H27NO/c1-3-5-7-8-9-10-11-12-14-17(19)16(15-18)13-6-4-2/h3-4,6,13,17,19H,1,5,7-12,14H2,2H3/b6-4+,16-13+
InChIKeyBXWJMHHMKRDZEA-GLDNGRHFSA-N
MW261.41 g/mol
LogP4.68
Rot. Bonds11

About (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile

(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile (PubChem CID 11953424) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile.

Molecular Properties

Compound Name(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile
PubChem CID11953424
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile
SMILESC=CCCCCCCCCC(O)/C(C#N)=C/C=C/C
InChIInChI=1S/C17H27NO/c1-3-5-7-8-9-10-11-12-14-17(19)16(15-18)13-6-4-2/h3-4,6,13,17,19H,1,5,7-12,14H2,2H3/b6-4+,16-13+
InChIKeyBXWJMHHMKRDZEA-GLDNGRHFSA-N
XLogP4.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile?
The IUPAC name of (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile (CID 11953424) is (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile.
What is the SMILES notation for (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile?
The canonical SMILES for (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile is C=CCCCCCCCCC(O)/C(C#N)=C/C=C/C.
What is the InChIKey of (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile?
The InChIKey is BXWJMHHMKRDZEA-GLDNGRHFSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-5-7-8-9-10-11-12-14-17(19)16(15-18)13-6-4-2/h3-4,6,13,17,19H,1,5,7-12,14H2,2H3/b6-4+,16-13+.
What are the key properties of (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile?
(2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile has a molecular weight of 261.41 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-but-2-enylidene]-3-hydroxytridec-12-enenitrile is sourced from PubChem (CID 11953424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).