3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde

C12H13ClO — CID 101095685

IUPAC3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde
SMILESC=C(Cl)c1c(C)cc(C)c(C=O)c1C
InChIInChI=1S/C12H13ClO/c1-7-5-8(2)12(10(4)13)9(3)11(7)6-14/h5-6H,4H2,1-3H3
InChIKeyVLJFYCQBQZMDDO-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.63
Rot. Bonds2

About 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde

3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde (PubChem CID 101095685) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde.

Molecular Properties

Compound Name3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde
PubChem CID101095685
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde
SMILESC=C(Cl)c1c(C)cc(C)c(C=O)c1C
InChIInChI=1S/C12H13ClO/c1-7-5-8(2)12(10(4)13)9(3)11(7)6-14/h5-6H,4H2,1-3H3
InChIKeyVLJFYCQBQZMDDO-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-formyl-2,4,6-trimethylphenyl)-2,4,6-trimethylbenzaldehyde
CID 14915371
4-formyl-3,5-dimethylphthalic acid
CID 121217143
4-hydroxy-2,3,6-trimethylbenzaldehyde
CID 11309702
3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
CID 122216719
2,4,6-trimethyl-3-(2,4,6-trimethylphenyl)benzaldehyde
CID 14915375
3-(3-formyl-2,4,6-trimethylphenyl)propanoic acid
CID 132775164
3-bromo-2-hydroxy-4,6-dimethylbenzaldehyde
CID 84692353
3-(3-formyl-2,4,6-trimethylphenyl)propanoate
CID 132775163
3-chloro-2,4-dihydroxy-6-methylbenzaldehyde
CID 71334263
2,4-dihydroxy-6-methylbenzene-1,3-dicarbaldehyde
CID 601986
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde?
The IUPAC name of 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde (CID 101095685) is 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde.
What is the SMILES notation for 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde?
The canonical SMILES for 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde is C=C(Cl)c1c(C)cc(C)c(C=O)c1C.
What is the InChIKey of 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde?
The InChIKey is VLJFYCQBQZMDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-7-5-8(2)12(10(4)13)9(3)11(7)6-14/h5-6H,4H2,1-3H3.
What are the key properties of 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde?
3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde has a molecular weight of 208.69 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethenyl)-2,4,6-trimethylbenzaldehyde is sourced from PubChem (CID 101095685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).