(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal

C19H19IO — CID 59890901

IUPAC(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal
SMILESCCc1ccccc1/C=C(\C#CCCCCC#CI)C=O
InChIInChI=1S/C19H19IO/c1-2-18-12-8-9-13-19(18)15-17(16-21)11-7-5-3-4-6-10-14-20/h8-9,12-13,15-16H,2-6H2,1H3/b17-15+
InChIKeyOHTWWUJZCFLGMF-BMRADRMJSA-N
MW390.26 g/mol
LogP4.79
Rot. Bonds6

About (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal

(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal (PubChem CID 59890901) has the molecular formula C19H19IO and a molecular weight of 390.26 g/mol. Its IUPAC name is (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal.

Molecular Properties

Compound Name(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal
PubChem CID59890901
Molecular FormulaC19H19IO
Molecular Weight390.26 g/mol
Exact Mass390.05
IUPAC Name(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal
SMILESCCc1ccccc1/C=C(\C#CCCCCC#CI)C=O
InChIInChI=1S/C19H19IO/c1-2-18-12-8-9-13-19(18)15-17(16-21)11-7-5-3-4-6-10-14-20/h8-9,12-13,15-16H,2-6H2,1H3/b17-15+
InChIKeyOHTWWUJZCFLGMF-BMRADRMJSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diyn-1-ol
CID 59890906
(2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
CID 21336943
(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
CID 59890892
(2E)-2-[(2-ethylphenyl)methylidene]deca-3,9-diyn-1-ol
CID 59890889
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
1-ethyl-2-[(1E,5E)-6-(2-ethylphenyl)-2,5-dimethylhexa-1,5-dienyl]benzene
CID 171562977
1-ethyl-2-[(E)-2-(2-ethylphenyl)ethenyl]benzene
CID 173096037
3-(2-ethylphenyl)-2-methylprop-2-en-1-amine
CID 79328915
(Z)-4-(2-ethylphenyl)-3-methylbut-3-en-2-ol
CID 103091261
3-(2-ethylphenyl)prop-2-enenitrile
CID 76943440
(2-ethylphenyl)methanimine
CID 58827978
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal?
The IUPAC name of (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal (CID 59890901) is (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal.
What is the SMILES notation for (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal?
The canonical SMILES for (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal is CCc1ccccc1/C=C(\C#CCCCCC#CI)C=O.
What is the InChIKey of (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal?
The InChIKey is OHTWWUJZCFLGMF-BMRADRMJSA-N. The full InChI is InChI=1S/C19H19IO/c1-2-18-12-8-9-13-19(18)15-17(16-21)11-7-5-3-4-6-10-14-20/h8-9,12-13,15-16H,2-6H2,1H3/b17-15+.
What are the key properties of (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal?
(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal has a molecular weight of 390.26 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal is sourced from PubChem (CID 59890901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).