(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one

C12H17NO — CID 146207254

IUPAC(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one
SMILESC=N/C(=C\C=C/C)C(=O)CCC1CC1
InChIInChI=1S/C12H17NO/c1-3-4-5-11(13-2)12(14)9-8-10-6-7-10/h3-5,10H,2,6-9H2,1H3/b4-3-,11-5-
InChIKeyLWZOBNDBSBBOBJ-RUTRJIIFSA-N
MW191.27 g/mol
LogP2.91
Rot. Bonds6

About (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one

(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one (PubChem CID 146207254) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one
PubChem CID146207254
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one
SMILESC=N/C(=C\C=C/C)C(=O)CCC1CC1
InChIInChI=1S/C12H17NO/c1-3-4-5-11(13-2)12(14)9-8-10-6-7-10/h3-5,10H,2,6-9H2,1H3/b4-3-,11-5-
InChIKeyLWZOBNDBSBBOBJ-RUTRJIIFSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.91
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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Related Compounds

N-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]acetamide
CID 129262304
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
3-cyclopropylpropanamide
CID 53414720
3-cyclopropylpropanethioic S-acid
CID 57066246
1-cyclopropyl-4-hydroxy-4-methylhexan-3-one
CID 103446812
N-[(3Z,5Z)-2,2-dimethylhepta-3,5-dien-3-yl]methanimine
CID 126494567
(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one
CID 135161762
1-nitro-4-[(E)-pent-3-enyl]cyclohexane
CID 140685569
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
N-[(1E,3Z)-1-iodopenta-1,3-dienyl]methanimine
CID 163860981
methyl 4-cyclohexyl-2-oxobutanoate
CID 102124215

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one?
The IUPAC name of (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one (CID 146207254) is (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one.
What is the SMILES notation for (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one?
The canonical SMILES for (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one is C=N/C(=C\C=C/C)C(=O)CCC1CC1.
What is the InChIKey of (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one?
The InChIKey is LWZOBNDBSBBOBJ-RUTRJIIFSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-4-5-11(13-2)12(14)9-8-10-6-7-10/h3-5,10H,2,6-9H2,1H3/b4-3-,11-5-.
What are the key properties of (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one?
(4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-1-cyclopropyl-4-(methylideneamino)octa-4,6-dien-3-one is sourced from PubChem (CID 146207254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).