8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid

C12H15NO2 — CID 90916109

IUPAC8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
SMILESCC=CC(C=C/C=N/C)=CC=CC(=O)O
InChIInChI=1S/C12H15NO2/c1-3-6-11(8-5-10-13-2)7-4-9-12(14)15/h3-10H,1-2H3,(H,14,15)/b6-3?,8-5?,9-4?,11-7?,13-10+
InChIKeyTYLZIHHSPMORDP-CAUDJCAVSA-N
MW205.26 g/mol
LogP2.39
Rot. Bonds5

About 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid

8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid (PubChem CID 90916109) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
PubChem CID90916109
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
SMILESCC=CC(C=C/C=N/C)=CC=CC(=O)O
InChIInChI=1S/C12H15NO2/c1-3-6-11(8-5-10-13-2)7-4-9-12(14)15/h3-10H,1-2H3,(H,14,15)/b6-3?,8-5?,9-4?,11-7?,13-10+
InChIKeyTYLZIHHSPMORDP-CAUDJCAVSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
CID 142397654
(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
CID 168929983
Azocine-4-carboxylic acid
CID 23091744
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
(2E,5Z)-6-(ethylideneamino)hexa-2,5-dienoic acid
CID 90270416
(2E,4Z)-2-(methyliminomethyl)hexa-2,4-dienoic acid
CID 118242599
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
Methyl 4-(methyliminomethyl)hexa-2,4-dienoate
CID 123351285
2H-azepine-5-carboxylic acid
CID 123481737
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid
CID 123779612

Frequently Asked Questions

What is the IUPAC name of 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid?
The IUPAC name of 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid (CID 90916109) is 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid.
What is the SMILES notation for 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid?
The canonical SMILES for 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid is CC=CC(C=C/C=N/C)=CC=CC(=O)O.
What is the InChIKey of 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid?
The InChIKey is TYLZIHHSPMORDP-CAUDJCAVSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-6-11(8-5-10-13-2)7-4-9-12(14)15/h3-10H,1-2H3,(H,14,15)/b6-3?,8-5?,9-4?,11-7?,13-10+.
What are the key properties of 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid?
8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylimino-5-prop-1-enylocta-2,4,6-trienoic acid is sourced from PubChem (CID 90916109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).