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

C18H17IO — CID 21336943

IUPAC(2Z)-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-JXAWBTAJSA-N
MW376.24 g/mol
LogP4.54
Rot. Bonds5

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

(2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal (PubChem CID 21336943) has the molecular formula C18H17IO and a molecular weight of 376.24 g/mol. Its IUPAC name is (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal.

Molecular Properties

Compound Name(2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal
PubChem CID21336943
Molecular FormulaC18H17IO
Molecular Weight376.24 g/mol
Exact Mass376.03
IUPAC Name(2Z)-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-JXAWBTAJSA-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

alpha-METHYLCINNAMALDEHYDE
CID 5372813
3-Phenyl-2-methylacrolein
CID 5354896
p-Methylcinnamaldehyde
CID 5371802
2-Methylcinnamic aldehyde
CID 7557
Heptanal, 2-[(4-methylphenyl)methylene]-
CID 3020082
4-Isopropyl-alpha-methyl cinnamaldehyde
CID 70024
2-Propenal, 2-methyl-3-(4-(1-methylethyl)phenyl)-
CID 6436105
(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal
CID 10900058
alpha-Ethylcinnamaldehyde, (E)-
CID 1565622
alpha-Ethylcinnamaldehyde
CID 1384928
Butanal, 2-(phenylmethylene)-
CID 97782
2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-
CID 114659

Frequently Asked Questions

What is the IUPAC name of (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The IUPAC name of (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal (CID 21336943) is (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal.
What is the SMILES notation for (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The canonical SMILES for (2Z)-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 (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
The InChIKey is ZRINKMXYLCJWFQ-JXAWBTAJSA-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 (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal?
(2Z)-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 (2Z)-10-iodo-2-[(4-methylphenyl)methylidene]deca-3,9-diynal is sourced from PubChem (CID 21336943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).