4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol

C20H27NO — CID 143961849

IUPAC4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol
SMILESC/C=C(/O)C=C(C)C.CC.CC#CCc1ccc(C#N)cc1
InChIInChI=1S/C11H9N.C7H12O.C2H6/c1-2-3-4-10-5-7-11(9-12)8-6-10;1-4-7(8)5-6(2)3;1-2/h5-8H,4H2,1H3;4-5,8H,1-3H3;1-2H3/b;7-4+;
InChIKeyZTIPKNOJAFYGBD-FHVKFMIDSA-N
MW297.44 g/mol
LogP5.56
Rot. Bonds2

About 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol

4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol (PubChem CID 143961849) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol.

Molecular Properties

Compound Name4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol
PubChem CID143961849
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol
SMILESC/C=C(/O)C=C(C)C.CC.CC#CCc1ccc(C#N)cc1
InChIInChI=1S/C11H9N.C7H12O.C2H6/c1-2-3-4-10-5-7-11(9-12)8-6-10;1-4-7(8)5-6(2)3;1-2/h5-8H,4H2,1H3;4-5,8H,1-3H3;1-2H3/b;7-4+;
InChIKeyZTIPKNOJAFYGBD-FHVKFMIDSA-N
XLogP5.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
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4-(3-bromoprop-1-ynyl)benzonitrile
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N-methylmethanamine;4-prop-2-enylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol?
The IUPAC name of 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol (CID 143961849) is 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol.
What is the SMILES notation for 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol?
The canonical SMILES for 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol is C/C=C(/O)C=C(C)C.CC.CC#CCc1ccc(C#N)cc1.
What is the InChIKey of 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol?
The InChIKey is ZTIPKNOJAFYGBD-FHVKFMIDSA-N. The full InChI is InChI=1S/C11H9N.C7H12O.C2H6/c1-2-3-4-10-5-7-11(9-12)8-6-10;1-4-7(8)5-6(2)3;1-2/h5-8H,4H2,1H3;4-5,8H,1-3H3;1-2H3/b;7-4+;.
What are the key properties of 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol?
4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol has a molecular weight of 297.44 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynylbenzonitrile;ethane;(2E)-5-methylhexa-2,4-dien-3-ol is sourced from PubChem (CID 143961849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).