(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal

C18H17IO — CID 59890892

IUPAC(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
SMILESCc1ccc(/C=C(\C#CCCCCC#CI)C=O)cc1
InChIInChI=1S/C18H17IO/c1-16-9-11-17(12-10-16)14-18(15-20)8-6-4-2-3-5-7-13-19/h9-12,14-15H,2-5H2,1H3/b18-14+
InChIKeyZRINKMXYLCJWFQ-NBVRZTHBSA-N
MW376.24 g/mol
LogP4.54
Rot. Bonds5

About (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal

(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal (PubChem CID 59890892) has the molecular formula C18H17IO and a molecular weight of 376.24 g/mol. Its IUPAC name is (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal.

Molecular Properties

Compound Name(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
PubChem CID59890892
Molecular FormulaC18H17IO
Molecular Weight376.24 g/mol
Exact Mass376.03
IUPAC Name(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
SMILESCc1ccc(/C=C(\C#CCCCCC#CI)C=O)cc1
InChIInChI=1S/C18H17IO/c1-16-9-11-17(12-10-16)14-18(15-20)8-6-4-2-3-5-7-13-19/h9-12,14-15H,2-5H2,1H3/b18-14+
InChIKeyZRINKMXYLCJWFQ-NBVRZTHBSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.54
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

(2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
CID 21336943
(2E)-2-[(2-ethylphenyl)methylidene]-10-iododeca-3,9-diynal
CID 59890901
1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene
CID 86032370
[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate
CID 134977244
(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 167622217
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
methyl (Z)-2-formyl-3-(4-methylphenyl)prop-2-enoate
CID 177399962
1-(2,2-difluoroethenyl)-4-methylbenzene
CID 6424286
4-methyl-5-(4-methylphenyl)pent-4-en-1-ol
CID 67332507
2-(4-methylphenyl)-1-phosphanylethenol
CID 142187482

Frequently Asked Questions

What is the IUPAC name of (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The IUPAC name of (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal (CID 59890892) is (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal.
What is the SMILES notation for (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The canonical SMILES for (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal is Cc1ccc(/C=C(\C#CCCCCC#CI)C=O)cc1.
What is the InChIKey of (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The InChIKey is ZRINKMXYLCJWFQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H17IO/c1-16-9-11-17(12-10-16)14-18(15-20)8-6-4-2-3-5-7-13-19/h9-12,14-15H,2-5H2,1H3/b18-14+.
What are the key properties of (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
(2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal has a molecular weight of 376.24 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal is sourced from PubChem (CID 59890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).