6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid

C10H17NO2 — CID 123654223

IUPAC6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid
SMILESCNCC(=CC=CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(2)5-4-6-9(7-11-3)10(12)13/h4-6,8,11H,7H2,1-3H3,(H,12,13)
InChIKeyJUAUNYUXPSRHRW-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.43
Rot. Bonds5

About 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid

6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid (PubChem CID 123654223) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid
PubChem CID123654223
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid
SMILESCNCC(=CC=CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO2/c1-8(2)5-4-6-9(7-11-3)10(12)13/h4-6,8,11H,7H2,1-3H3,(H,12,13)
InChIKeyJUAUNYUXPSRHRW-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid bromide
CID 23047530
2-Methyl-5-(propylamino)pent-2-enoic acid
CID 57195467
2-(Aminomethyl)-3-cyclohexa-2,4-dien-1-ylprop-2-enoic acid
CID 69230336
(E)-2-methyl-5-(propylamino)pent-2-enoic acid
CID 87135706
3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
CID 88586359
2-Methyl-5-(prop-2-enylamino)pent-2-enoic acid
CID 90761945
3-[(2-Ethylidene-5-methylhexa-3,5-dienoyl)amino]propanoic acid
CID 123939384
(2E,4Z)-2-(aminomethyl)hepta-2,4-dienoic acid
CID 129017871
(1E,3Z,6E)-6-(methylaminomethyl)cycloocta-1,3,6-triene-1-carboxylic acid
CID 138599724
(Z)-2-(aminomethyl)-4-(dimethylamino)-3-ethenylhex-2-enoic acid
CID 139794289
ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)
CID 143345245
(2E)-2-methyl-4-(methylcarbamoyl)penta-2,4-dienoic acid
CID 143729990

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid?
The IUPAC name of 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid (CID 123654223) is 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid?
The canonical SMILES for 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid is CNCC(=CC=CC(C)C)C(=O)O.
What is the InChIKey of 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid?
The InChIKey is JUAUNYUXPSRHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)5-4-6-9(7-11-3)10(12)13/h4-6,8,11H,7H2,1-3H3,(H,12,13).
What are the key properties of 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid?
6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(methylaminomethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 123654223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).