(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine

C17H22N2O — CID 171496758

IUPAC(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine
SMILESC=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1.CN
InChIInChI=1S/C16H17NO.CH5N/c1-5-15-8-9-18-11-16(15)14(4)13(3)7-6-12(2)10-17;1-2/h5-7H,1-4,8-9,11H2;2H2,1H3/b7-6-;
InChIKeyNLXDOIACASNZAK-NAFXZHHSSA-N
MW270.38 g/mol
LogP3.21
Rot. Bonds5

About (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine

(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine (PubChem CID 171496758) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine.

Molecular Properties

Compound Name(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine
PubChem CID171496758
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine
SMILESC=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1.CN
InChIInChI=1S/C16H17NO.CH5N/c1-5-15-8-9-18-11-16(15)14(4)13(3)7-6-12(2)10-17;1-2/h5-7H,1-4,8-9,11H2;2H2,1H3/b7-6-;
InChIKeyNLXDOIACASNZAK-NAFXZHHSSA-N
XLogP3.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine?
The IUPAC name of (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine (CID 171496758) is (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine.
What is the SMILES notation for (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine?
The canonical SMILES for (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine is C=CC1=C(C(=C)C(=C)/C=C\C(=C)C#N)COCC1.CN.
What is the InChIKey of (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine?
The InChIKey is NLXDOIACASNZAK-NAFXZHHSSA-N. The full InChI is InChI=1S/C16H17NO.CH5N/c1-5-15-8-9-18-11-16(15)14(4)13(3)7-6-12(2)10-17;1-2/h5-7H,1-4,8-9,11H2;2H2,1H3/b7-6-;.
What are the key properties of (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine?
(3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine has a molecular weight of 270.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-(4-ethenyl-3,6-dihydro-2H-pyran-5-yl)-2,5-dimethylidenehepta-3,6-dienenitrile;methanamine is sourced from PubChem (CID 171496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).