(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid

C21H25NO4 — CID 123779612

IUPAC(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid
SMILESCC(C=CC(=O)O)=CCC=C/C=C/C=C/N=C/C=C/C(C)/C=C/C(=O)O
InChIInChI=1S/C21H25NO4/c1-18(12-14-20(23)24)10-7-5-3-4-6-8-16-22-17-9-11-19(2)13-15-21(25)26/h3-6,8-17,19H,7H2,1-2H3,(H,23,24)(H,25,26)/b5-3?,6-4+,11-9+,14-12?,15-13+,16-8+,18-10?,22-17+
InChIKeyLLZMIYOSYYVXFJ-APRPHVLHSA-N
MW355.43 g/mol
LogP4.49
Rot. Bonds11

About (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid

(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid (PubChem CID 123779612) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid.

Molecular Properties

Compound Name(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid
PubChem CID123779612
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid
SMILESCC(C=CC(=O)O)=CCC=C/C=C/C=C/N=C/C=C/C(C)/C=C/C(=O)O
InChIInChI=1S/C21H25NO4/c1-18(12-14-20(23)24)10-7-5-3-4-6-8-16-22-17-9-11-19(2)13-15-21(25)26/h3-6,8-17,19H,7H2,1-2H3,(H,23,24)(H,25,26)/b5-3?,6-4+,11-9+,14-12?,15-13+,16-8+,18-10?,22-17+
InChIKeyLLZMIYOSYYVXFJ-APRPHVLHSA-N
XLogP4.49
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Azacyclooctadecine-2,13-dicarboxylic acid
CID 129852665
(2E,5Z)-6-(ethylideneamino)hexa-2,5-dienoic acid
CID 90270416
8-Methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
CID 90916109
(E)-3-[[(2Z)-3-propan-2-ylpenta-2,4-dienylidene]amino]prop-2-enoic acid
CID 132216621
(E)-3-(3H-azepin-3-yl)prop-2-enoic acid
CID 144636942
(2E,4E)-6-methyl-2-[(Z)-3-methyliminoprop-1-enyl]hepta-2,4-dienoic acid
CID 153541409
(2E,3E)-3-[(ethylideneamino)methylidene]-5-methyl-2-(2-methylbut-3-enylidene)hept-4-enoic acid
CID 153579988
(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid
CID 170635325

Frequently Asked Questions

What is the IUPAC name of (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid?
The IUPAC name of (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid (CID 123779612) is (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid.
What is the SMILES notation for (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid?
The canonical SMILES for (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid is CC(C=CC(=O)O)=CCC=C/C=C/C=C/N=C/C=C/C(C)/C=C/C(=O)O.
What is the InChIKey of (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid?
The InChIKey is LLZMIYOSYYVXFJ-APRPHVLHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-18(12-14-20(23)24)10-7-5-3-4-6-8-16-22-17-9-11-19(2)13-15-21(25)26/h3-6,8-17,19H,7H2,1-2H3,(H,23,24)(H,25,26)/b5-3?,6-4+,11-9+,14-12?,15-13+,16-8+,18-10?,22-17+.
What are the key properties of (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid?
(9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-12-[[(2E,5E)-6-carboxy-4-methylhexa-2,5-dienylidene]amino]-4-methyldodeca-2,4,7,9,11-pentaenoic acid is sourced from PubChem (CID 123779612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).