2-amino-6-methylhepta-2,5-dien-4-one

C8H13NO — CID 140829614

IUPAC2-amino-6-methylhepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)N
InChIInChI=1S/C8H13NO/c1-6(2)4-8(10)5-7(3)9/h4-5H,9H2,1-3H3
InChIKeyYZKTTYMEWKPGOX-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.38
Rot. Bonds2

About 2-amino-6-methylhepta-2,5-dien-4-one

2-amino-6-methylhepta-2,5-dien-4-one (PubChem CID 140829614) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-amino-6-methylhepta-2,5-dien-4-one.

Molecular Properties

Compound Name2-amino-6-methylhepta-2,5-dien-4-one
PubChem CID140829614
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-amino-6-methylhepta-2,5-dien-4-one
SMILESCC(C)=CC(=O)C=C(C)N
InChIInChI=1S/C8H13NO/c1-6(2)4-8(10)5-7(3)9/h4-5H,9H2,1-3H3
InChIKeyYZKTTYMEWKPGOX-UHFFFAOYSA-N
XLogP1.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-diaminohepta-2,5-dien-4-one
CID 74377910
(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
CID 163530566
2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
CID 175029002
acetamide;alumane
CID 174673000
1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
CID 159580944
cyclohexanone;2,6-dimethylhepta-2,5-dien-4-one
CID 18620273
3,7-dimethyl-5-oxoocta-3,6-dienenitrile
CID 175904429
acetamide
CID 139024037
(2E,4Z)-5-amino-2,3-dimethylhexa-2,4-dienal
CID 118527640
butan-2-one;4-methylpent-3-en-2-one
CID 87594966
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylhepta-2,5-dien-4-one?
The IUPAC name of 2-amino-6-methylhepta-2,5-dien-4-one (CID 140829614) is 2-amino-6-methylhepta-2,5-dien-4-one.
What is the SMILES notation for 2-amino-6-methylhepta-2,5-dien-4-one?
The canonical SMILES for 2-amino-6-methylhepta-2,5-dien-4-one is CC(C)=CC(=O)C=C(C)N.
What is the InChIKey of 2-amino-6-methylhepta-2,5-dien-4-one?
The InChIKey is YZKTTYMEWKPGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)4-8(10)5-7(3)9/h4-5H,9H2,1-3H3.
What are the key properties of 2-amino-6-methylhepta-2,5-dien-4-one?
2-amino-6-methylhepta-2,5-dien-4-one has a molecular weight of 139.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methylhepta-2,5-dien-4-one is sourced from PubChem (CID 140829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).