(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal

C9H13NO2 — CID 144627907

IUPAC(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal
SMILESC/C=C(C)\C=C(/N)C(=O)CC=O
InChIInChI=1S/C9H13NO2/c1-3-7(2)6-8(10)9(12)4-5-11/h3,5-6H,4,10H2,1-2H3/b7-3-,8-6-
InChIKeyLSSOBNCKQSUPJH-NHYXXKRCSA-N
MW167.21 g/mol
LogP0.95
Rot. Bonds4

About (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal

(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal (PubChem CID 144627907) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal.

Molecular Properties

Compound Name(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal
PubChem CID144627907
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal
SMILESC/C=C(C)\C=C(/N)C(=O)CC=O
InChIInChI=1S/C9H13NO2/c1-3-7(2)6-8(10)9(12)4-5-11/h3,5-6H,4,10H2,1-2H3/b7-3-,8-6-
InChIKeyLSSOBNCKQSUPJH-NHYXXKRCSA-N
XLogP0.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-amine
CID 142809579
(2E,4Z)-2,4-dimethylhexa-2,4-dienamide
CID 143679852
3,4-dioxohexanedial
CID 123634764
(2Z,4Z)-4-methylhexa-2,4-dien-2-amine
CID 126728104
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
acetamide;carbamothioic S-acid
CID 160740835
(4Z,6Z)-6-methylocta-4,6-dien-4-amine
CID 139365447
acetaldehyde;2-oxo(1,2-13C2)propanoate
CID 167580573
carbamothioic S-acid;prop-1-ene
CID 87430768
2,6-diaminohepta-2,5-dien-4-one
CID 74377910
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal?
The IUPAC name of (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal (CID 144627907) is (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal.
What is the SMILES notation for (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal?
The canonical SMILES for (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal is C/C=C(C)\C=C(/N)C(=O)CC=O.
What is the InChIKey of (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal?
The InChIKey is LSSOBNCKQSUPJH-NHYXXKRCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7(2)6-8(10)9(12)4-5-11/h3,5-6H,4,10H2,1-2H3/b7-3-,8-6-.
What are the key properties of (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal?
(4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal has a molecular weight of 167.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4-amino-6-methyl-3-oxoocta-4,6-dienal is sourced from PubChem (CID 144627907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).