formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile

C10H13NO2 — CID 145007766

IUPACformaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/OC)C(=C)C.C=O
InChIInChI=1S/C9H11NO.CH2O/c1-7(2)9(11-4)5-8(3)6-10;1-2/h5H,1,3H2,2,4H3;1H2/b9-5+;
InChIKeyVNLPRDRIUSYTCQ-SZKNIZGXSA-N
MW179.22 g/mol
LogP1.99
Rot. Bonds3

About formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile

formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile (PubChem CID 145007766) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Nameformaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
PubChem CID145007766
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameformaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/OC)C(=C)C.C=O
InChIInChI=1S/C9H11NO.CH2O/c1-7(2)9(11-4)5-8(3)6-10;1-2/h5H,1,3H2,2,4H3;1H2/b9-5+;
InChIKeyVNLPRDRIUSYTCQ-SZKNIZGXSA-N
XLogP1.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
(3E)-3-methoxy-2-methyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 178140699
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
[(3E)-4-cyanato-5-methylhexa-1,3,5-trien-2-yl] cyanate
CID 142452029
2-methoxy-4-methylpenta-2,4-dienenitrile
CID 54546329
(3Z,7Z)-8,9-dimethyl-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 144813060
(E)-4-fluoro-2-methylidene-5-sulfanylidenehex-3-enenitrile
CID 123508505
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111
(4Z,6E)-6-methoxy-5-methyl-3-methylideneocta-4,6-dienenitrile
CID 118303930
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile (CID 145007766) is formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C(/OC)C(=C)C.C=O.
What is the InChIKey of formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is VNLPRDRIUSYTCQ-SZKNIZGXSA-N. The full InChI is InChI=1S/C9H11NO.CH2O/c1-7(2)9(11-4)5-8(3)6-10;1-2/h5H,1,3H2,2,4H3;1H2/b9-5+;.
What are the key properties of formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile?
formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 179.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 145007766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).