(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal

C13H15ClO — CID 12935994

IUPAC(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal
SMILESC/C(C=O)=C(/Cl)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H15ClO/c1-8-5-10(3)12(6-9(8)2)13(14)11(4)7-15/h5-7H,1-4H3/b13-11-
InChIKeyISTOBSIGEYAQMP-QBFSEMIESA-N
MW222.71 g/mol
LogP3.78
Rot. Bonds2

About (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal

(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal (PubChem CID 12935994) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal
PubChem CID12935994
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal
SMILESC/C(C=O)=C(/Cl)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H15ClO/c1-8-5-10(3)12(6-9(8)2)13(14)11(4)7-15/h5-7H,1-4H3/b13-11-
InChIKeyISTOBSIGEYAQMP-QBFSEMIESA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trimethylbenzaldehyde
CID 10254
2,4,6-Trimethylbenzoyl chloride
CID 97038
1-Chloro-3,4-dihydronaphthalene-2-carboxaldehyde
CID 76752
Cinnamaldehyde, beta-chloro-p-methyl-
CID 6434274
2,3,5,6-Tetramethylbenzaldehyde
CID 11116362
2-(2,4,6-Trimethylphenyl)acetaldehyde
CID 300382
3-(2,4-Dimethylphenyl)propanal
CID 15271917
1-Chloro-4-methyl-3,4-dihydronaphthalene-2-carbaldehyde
CID 12246321
4-Tert-butyl cinnamaldehyde
CID 22401114
(2E)-3-(2,4,6-trimethylphenyl)prop-2-enal
CID 5706770
3-(2,4,6-Trimethylphenyl)propanal
CID 62604572
3-chloro-4-methyl-1H-indene-2-carbaldehyde
CID 56663122

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal?
The IUPAC name of (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal (CID 12935994) is (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal?
The canonical SMILES for (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal is C/C(C=O)=C(/Cl)c1cc(C)c(C)cc1C.
What is the InChIKey of (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal?
The InChIKey is ISTOBSIGEYAQMP-QBFSEMIESA-N. The full InChI is InChI=1S/C13H15ClO/c1-8-5-10(3)12(6-9(8)2)13(14)11(4)7-15/h5-7H,1-4H3/b13-11-.
What are the key properties of (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal?
(Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal has a molecular weight of 222.71 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-2-methyl-3-(2,4,5-trimethylphenyl)prop-2-enal is sourced from PubChem (CID 12935994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).