8-imino-5,6-dimethylocta-2,5-dienoic acid

C10H15NO2 — CID 123533250

IUPAC8-imino-5,6-dimethylocta-2,5-dienoic acid
SMILES[H]/N=C/CC(C)=C(C)CC=CC(=O)O
InChIInChI=1S/C10H15NO2/c1-8(9(2)6-7-11)4-3-5-10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)/b5-3?,9-8?,11-7+
InChIKeyKNOOEGOFYZKDLT-GZJJKDHPSA-N
MW181.24 g/mol
LogP2.39
Rot. Bonds5

About 8-imino-5,6-dimethylocta-2,5-dienoic acid

8-imino-5,6-dimethylocta-2,5-dienoic acid (PubChem CID 123533250) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 8-imino-5,6-dimethylocta-2,5-dienoic acid.

Molecular Properties

Compound Name8-imino-5,6-dimethylocta-2,5-dienoic acid
PubChem CID123533250
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name8-imino-5,6-dimethylocta-2,5-dienoic acid
SMILES[H]/N=C/CC(C)=C(C)CC=CC(=O)O
InChIInChI=1S/C10H15NO2/c1-8(9(2)6-7-11)4-3-5-10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)/b5-3?,9-8?,11-7+
InChIKeyKNOOEGOFYZKDLT-GZJJKDHPSA-N
XLogP2.39
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
5-Iminopent-2-enoic acid
CID 90825285
4-Methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
CID 91356816
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
CID 126486880
(2E,4Z)-6-imino-4-methanimidoylhexa-2,4-dienoic acid
CID 134233755
(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid
CID 143631211
(Z,2E)-2-ethylidene-5-iminopent-3-enoic acid
CID 146228852
(2E,5Z)-6-methanimidoyl-2,4,5,7-tetramethylocta-2,5-dienoic acid
CID 155297910
(E)-4-imino-2-methanimidoylpent-2-enoic acid
CID 156081457

Frequently Asked Questions

What is the IUPAC name of 8-imino-5,6-dimethylocta-2,5-dienoic acid?
The IUPAC name of 8-imino-5,6-dimethylocta-2,5-dienoic acid (CID 123533250) is 8-imino-5,6-dimethylocta-2,5-dienoic acid.
What is the SMILES notation for 8-imino-5,6-dimethylocta-2,5-dienoic acid?
The canonical SMILES for 8-imino-5,6-dimethylocta-2,5-dienoic acid is [H]/N=C/CC(C)=C(C)CC=CC(=O)O.
What is the InChIKey of 8-imino-5,6-dimethylocta-2,5-dienoic acid?
The InChIKey is KNOOEGOFYZKDLT-GZJJKDHPSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8(9(2)6-7-11)4-3-5-10(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)/b5-3?,9-8?,11-7+.
What are the key properties of 8-imino-5,6-dimethylocta-2,5-dienoic acid?
8-imino-5,6-dimethylocta-2,5-dienoic acid has a molecular weight of 181.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-5,6-dimethylocta-2,5-dienoic acid is sourced from PubChem (CID 123533250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).