(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane

C14H21NO2 — CID 142828646

IUPAC(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane
SMILESC=N/C=C\C(=C)/C(C)=C/C=C(\C)C(=O)O.CC
InChIInChI=1S/C12H15NO2.C2H6/c1-9(10(2)7-8-13-4)5-6-11(3)12(14)15;1-2/h5-8H,2,4H2,1,3H3,(H,14,15);1-2H3/b8-7-,9-5+,11-6+;
InChIKeyYGDATLAHSHHCMJ-ZKODRIDZSA-N
MW235.33 g/mol
LogP3.76
Rot. Bonds5

About (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane

(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane (PubChem CID 142828646) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane.

Molecular Properties

Compound Name(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane
PubChem CID142828646
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane
SMILESC=N/C=C\C(=C)/C(C)=C/C=C(\C)C(=O)O.CC
InChIInChI=1S/C12H15NO2.C2H6/c1-9(10(2)7-8-13-4)5-6-11(3)12(14)15;1-2/h5-8H,2,4H2,1,3H3,(H,14,15);1-2H3/b8-7-,9-5+,11-6+;
InChIKeyYGDATLAHSHHCMJ-ZKODRIDZSA-N
XLogP3.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane?
The IUPAC name of (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane (CID 142828646) is (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane.
What is the SMILES notation for (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane?
The canonical SMILES for (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane is C=N/C=C\C(=C)/C(C)=C/C=C(\C)C(=O)O.CC.
What is the InChIKey of (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane?
The InChIKey is YGDATLAHSHHCMJ-ZKODRIDZSA-N. The full InChI is InChI=1S/C12H15NO2.C2H6/c1-9(10(2)7-8-13-4)5-6-11(3)12(14)15;1-2/h5-8H,2,4H2,1,3H3,(H,14,15);1-2H3/b8-7-,9-5+,11-6+;.
What are the key properties of (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane?
(2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane has a molecular weight of 235.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7Z)-2,5-dimethyl-6-methylidene-8-(methylideneamino)octa-2,4,7-trienoic acid;ethane is sourced from PubChem (CID 142828646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).