(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one

C16H25NO — CID 146318276

IUPAC(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one
SMILESC=C(/C=C(\C=N\C)C(C)(C)C)CC(=O)C=C(C)C
InChIInChI=1S/C16H25NO/c1-12(2)8-15(18)10-13(3)9-14(11-17-7)16(4,5)6/h8-9,11H,3,10H2,1-2,4-7H3/b14-9+,17-11+
InChIKeyXEQJQRZGIRRUKI-UHECJYLPSA-N
MW247.38 g/mol
LogP4.14
Rot. Bonds5

About (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one

(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one (PubChem CID 146318276) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one.

Molecular Properties

Compound Name(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one
PubChem CID146318276
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one
SMILESC=C(/C=C(\C=N\C)C(C)(C)C)CC(=O)C=C(C)C
InChIInChI=1S/C16H25NO/c1-12(2)8-15(18)10-13(3)9-14(11-17-7)16(4,5)6/h8-9,11H,3,10H2,1-2,4-7H3/b14-9+,17-11+
InChIKeyXEQJQRZGIRRUKI-UHECJYLPSA-N
XLogP4.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
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 (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one?
The IUPAC name of (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one (CID 146318276) is (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one.
What is the SMILES notation for (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one?
The canonical SMILES for (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one is C=C(/C=C(\C=N\C)C(C)(C)C)CC(=O)C=C(C)C.
What is the InChIKey of (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one?
The InChIKey is XEQJQRZGIRRUKI-UHECJYLPSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)8-15(18)10-13(3)9-14(11-17-7)16(4,5)6/h8-9,11H,3,10H2,1-2,4-7H3/b14-9+,17-11+.
What are the key properties of (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one?
(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one has a molecular weight of 247.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one is sourced from PubChem (CID 146318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).