2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde

C12H13ClO3 — CID 43366499

IUPAC2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1OC/C=C/Cl
InChIInChI=1S/C12H13ClO3/c1-2-15-11-6-3-5-10(9-14)12(11)16-8-4-7-13/h3-7,9H,2,8H2,1H3/b7-4+
InChIKeyODLFZFKUNPDYPT-QPJJXVBHSA-N
MW240.69 g/mol
LogP3.03
Rot. Bonds6

About 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde

2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde (PubChem CID 43366499) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
PubChem CID43366499
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1OC/C=C/Cl
InChIInChI=1S/C12H13ClO3/c1-2-15-11-6-3-5-10(9-14)12(11)16-8-4-7-13/h3-7,9H,2,8H2,1H3/b7-4+
InChIKeyODLFZFKUNPDYPT-QPJJXVBHSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroprop-2-enoxy)-3-ethoxybenzaldehyde
CID 43366496
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
3-(2-ethoxy-6-formylphenoxy)propanoic acid
CID 63950736
3-ethoxy-2-(2-methylidenebutoxy)benzaldehyde
CID 66044765
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
3-ethoxy-2-(3-phenylpropoxy)benzaldehyde
CID 43366508
3-ethoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 16769491
ethane;2-ethoxy-3-phenylmethoxybenzaldehyde
CID 143384365
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde (CID 43366499) is 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde is CCOc1cccc(C=O)c1OC/C=C/Cl.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde?
The InChIKey is ODLFZFKUNPDYPT-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-15-11-6-3-5-10(9-14)12(11)16-8-4-7-13/h3-7,9H,2,8H2,1H3/b7-4+.
What are the key properties of 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde?
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde has a molecular weight of 240.69 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 43366499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).