(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid

C14H19NO3 — CID 155710089

IUPAC(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid
SMILESC=N/C(=C\C(C)=C/C)C(=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-10(2)9-12(15-4)13(16)8-6-7-11(3)14(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18)/b10-5-,11-7+,12-9-
InChIKeyHOUWWVRVFDAFAG-FDMNTEKSSA-N
MW249.31 g/mol
LogP2.92
Rot. Bonds7

About (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid

(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid (PubChem CID 155710089) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid.

Molecular Properties

Compound Name(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid
PubChem CID155710089
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid
SMILESC=N/C(=C\C(C)=C/C)C(=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-5-10(2)9-12(15-4)13(16)8-6-7-11(3)14(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18)/b10-5-,11-7+,12-9-
InChIKeyHOUWWVRVFDAFAG-FDMNTEKSSA-N
XLogP2.92
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid?
The IUPAC name of (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid (CID 155710089) is (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid.
What is the SMILES notation for (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid?
The canonical SMILES for (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid is C=N/C(=C\C(C)=C/C)C(=O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid?
The InChIKey is HOUWWVRVFDAFAG-FDMNTEKSSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-10(2)9-12(15-4)13(16)8-6-7-11(3)14(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18)/b10-5-,11-7+,12-9-.
What are the key properties of (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid?
(2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7Z,9Z)-2,9-dimethyl-7-(methylideneamino)-6-oxoundeca-2,7,9-trienoic acid is sourced from PubChem (CID 155710089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).