3-(4-chloro-3,5-dimethylphenyl)prop-2-enal

C11H11ClO — CID 169458935

IUPAC3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)cc(C)c1Cl
InChIInChI=1S/C11H11ClO/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-7H,1-2H3
InChIKeyBYMVQRTYRNCOMP-UHFFFAOYSA-N
MW194.66 g/mol
LogP3.17
Rot. Bonds2

About 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal

3-(4-chloro-3,5-dimethylphenyl)prop-2-enal (PubChem CID 169458935) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
PubChem CID169458935
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)cc(C)c1Cl
InChIInChI=1S/C11H11ClO/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-7H,1-2H3
InChIKeyBYMVQRTYRNCOMP-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal?
The IUPAC name of 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal (CID 169458935) is 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal is Cc1cc(C=CC=O)cc(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal?
The InChIKey is BYMVQRTYRNCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-7H,1-2H3.
What are the key properties of 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal?
3-(4-chloro-3,5-dimethylphenyl)prop-2-enal has a molecular weight of 194.66 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenyl)prop-2-enal is sourced from PubChem (CID 169458935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).