(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one

C16H23NO — CID 142308331

IUPAC(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
SMILESCC/C(=C1/C=CC=C/C1=N\C)C(C)CCC(C)=O
InChIInChI=1S/C16H23NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9,12H,5,10-11H2,1-4H3/b15-14+,17-16+
InChIKeyHYFOYWUSJNNLSS-JLXBFWJWSA-N
MW245.37 g/mol
LogP3.90
Rot. Bonds5

About (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one

(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one (PubChem CID 142308331) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one.

Molecular Properties

Compound Name(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
PubChem CID142308331
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
SMILESCC/C(=C1/C=CC=C/C1=N\C)C(C)CCC(C)=O
InChIInChI=1S/C16H23NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9,12H,5,10-11H2,1-4H3/b15-14+,17-16+
InChIKeyHYFOYWUSJNNLSS-JLXBFWJWSA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one
CID 162740254
(4Z)-4-pentyl-3,6a-dihydro-1-benzazocine-2,6-dione
CID 70417902
7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one
CID 89386578
1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
CID 90954166
1-(4-Methyliminocyclohex-2-en-1-yl)ethanone
CID 91552461
9-methyl-2,3,9a,10a-tetrahydro-1H-acridin-4-one
CID 123757263
(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one
CID 123894908
3-Imino-2-(2-methylidenehexa-3,5-dienyl)cyclohexan-1-one
CID 124025671
5-Ethenyl-3-methyliminononan-2-one
CID 129215479
4-(7aH-isoindol-1-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027333
4-(3aH-indol-3-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027335
(4S)-4-(7aH-isoindol-1-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027359

Frequently Asked Questions

What is the IUPAC name of (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The IUPAC name of (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one (CID 142308331) is (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one.
What is the SMILES notation for (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The canonical SMILES for (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one is CC/C(=C1/C=CC=C/C1=N\C)C(C)CCC(C)=O.
What is the InChIKey of (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The InChIKey is HYFOYWUSJNNLSS-JLXBFWJWSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9,12H,5,10-11H2,1-4H3/b15-14+,17-16+.
What are the key properties of (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one is sourced from PubChem (CID 142308331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).