2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal

C10H13ClO2 — CID 89071193

IUPAC2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal
SMILESCC1=C(OC(C)C=O)C=CCC1Cl
InChIInChI=1S/C10H13ClO2/c1-7(6-12)13-10-5-3-4-9(11)8(10)2/h3,5-7,9H,4H2,1-2H3
InChIKeyUMIRLWGALPGZHN-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.43
Rot. Bonds3

About 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal

2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal (PubChem CID 89071193) has the molecular formula C10H13ClO2 and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal.

Molecular Properties

Compound Name2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal
PubChem CID89071193
Molecular FormulaC10H13ClO2
Molecular Weight200.67 g/mol
Exact Mass200.06
IUPAC Name2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal
SMILESCC1=C(OC(C)C=O)C=CCC1Cl
InChIInChI=1S/C10H13ClO2/c1-7(6-12)13-10-5-3-4-9(11)8(10)2/h3,5-7,9H,4H2,1-2H3
InChIKeyUMIRLWGALPGZHN-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal?
The IUPAC name of 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal (CID 89071193) is 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal.
What is the SMILES notation for 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal?
The canonical SMILES for 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal is CC1=C(OC(C)C=O)C=CCC1Cl.
What is the InChIKey of 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal?
The InChIKey is UMIRLWGALPGZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-7(6-12)13-10-5-3-4-9(11)8(10)2/h3,5-7,9H,4H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal?
2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal has a molecular weight of 200.67 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylcyclohexa-1,5-dien-1-yl)oxypropanal is sourced from PubChem (CID 89071193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).