4-amino-2-methylhepta-1,6-dien-3-one

C8H13NO — CID 116606914

IUPAC4-amino-2-methylhepta-1,6-dien-3-one
SMILESC=CCC(N)C(=O)C(=C)C
InChIInChI=1S/C8H13NO/c1-4-5-7(9)8(10)6(2)3/h4,7H,1-2,5,9H2,3H3
InChIKeyMKFLIKMMUYZDMC-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.03
Rot. Bonds4

About 4-amino-2-methylhepta-1,6-dien-3-one

4-amino-2-methylhepta-1,6-dien-3-one (PubChem CID 116606914) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-amino-2-methylhepta-1,6-dien-3-one.

Molecular Properties

Compound Name4-amino-2-methylhepta-1,6-dien-3-one
PubChem CID116606914
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-amino-2-methylhepta-1,6-dien-3-one
SMILESC=CCC(N)C(=O)C(=C)C
InChIInChI=1S/C8H13NO/c1-4-5-7(9)8(10)6(2)3/h4,7H,1-2,5,9H2,3H3
InChIKeyMKFLIKMMUYZDMC-UHFFFAOYSA-N
XLogP1.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
CID 161452637
methyl 2-aminopent-4-enoate
CID 10877146
2-amino-N-[(2S)-2-hydroxypropyl]pent-4-enamide
CID 107221169
(5Z)-5-methylhepta-1,5-dien-4-amine
CID 143795621
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
3-amino-1-methoxyhex-5-en-2-one
CID 116606882
4-amino-6-methoxy-2-methylhex-1-en-3-one
CID 116567275
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
2-amino-N-(3,3-dimethylbutyl)pent-4-enamide
CID 112704204
2-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)pent-4-enamide
CID 106188129
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylhepta-1,6-dien-3-one?
The IUPAC name of 4-amino-2-methylhepta-1,6-dien-3-one (CID 116606914) is 4-amino-2-methylhepta-1,6-dien-3-one.
What is the SMILES notation for 4-amino-2-methylhepta-1,6-dien-3-one?
The canonical SMILES for 4-amino-2-methylhepta-1,6-dien-3-one is C=CCC(N)C(=O)C(=C)C.
What is the InChIKey of 4-amino-2-methylhepta-1,6-dien-3-one?
The InChIKey is MKFLIKMMUYZDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-7(9)8(10)6(2)3/h4,7H,1-2,5,9H2,3H3.
What are the key properties of 4-amino-2-methylhepta-1,6-dien-3-one?
4-amino-2-methylhepta-1,6-dien-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylhepta-1,6-dien-3-one is sourced from PubChem (CID 116606914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).