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

C16H21NO — CID 142308135

IUPAC(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
SMILESC=C(CCC(C)=O)/C(CC)=C1\C=CC=C\C1=N/C
InChIInChI=1S/C16H21NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9H,2,5,10-11H2,1,3-4H3/b15-14+,17-16+
InChIKeyATJGCHRYNRMXLX-JLXBFWJWSA-N
MW243.35 g/mol
LogP3.82
Rot. Bonds5

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

(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one (PubChem CID 142308135) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one.

Molecular Properties

Compound Name(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
PubChem CID142308135
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
SMILESC=C(CCC(C)=O)/C(CC)=C1\C=CC=C\C1=N/C
InChIInChI=1S/C16H21NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9H,2,5,10-11H2,1,3-4H3/b15-14+,17-16+
InChIKeyATJGCHRYNRMXLX-JLXBFWJWSA-N
XLogP3.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.82
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

1-[4,6-Di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one
CID 123218424
(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one
CID 139563451
ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one
CID 142070100
5-(2,3-Dihydroquinolin-4-yl)hex-5-en-2-one
CID 142308287
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
CID 143449750
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
CID 143495123
6-[2-[(Z)-prop-1-enyl]cyclohexen-1-yl]-4,5-dihydro-3H-pyridin-2-one
CID 143658750
1-Cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium
CID 145195844
(7E)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one
CID 155129130
(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one
CID 163952231
2-pentyl-2H-quinolin-3-one
CID 174610800

Frequently Asked Questions

What is the IUPAC name of (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The IUPAC name of (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one (CID 142308135) is (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one.
What is the SMILES notation for (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The canonical SMILES for (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one is C=C(CCC(C)=O)/C(CC)=C1\C=CC=C\C1=N/C.
What is the InChIKey of (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
The InChIKey is ATJGCHRYNRMXLX-JLXBFWJWSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-14(12(2)10-11-13(3)18)15-8-6-7-9-16(15)17-4/h6-9H,2,5,10-11H2,1,3-4H3/b15-14+,17-16+.
What are the key properties of (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one?
(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one is sourced from PubChem (CID 142308135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).