3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde

C15H17ClO2 — CID 81151362

IUPAC3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde
SMILESCC1CC=CCC1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C15H17ClO2/c1-11-4-2-3-5-13(11)10-18-15-7-6-12(9-17)8-14(15)16/h2-3,6-9,11,13H,4-5,10H2,1H3
InChIKeyWHDXGLNJVMWWSK-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.13
Rot. Bonds4

About 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde

3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde (PubChem CID 81151362) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde
PubChem CID81151362
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde
SMILESCC1CC=CCC1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C15H17ClO2/c1-11-4-2-3-5-13(11)10-18-15-7-6-12(9-17)8-14(15)16/h2-3,6-9,11,13H,4-5,10H2,1H3
InChIKeyWHDXGLNJVMWWSK-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde (CID 81151362) is 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde is CC1CC=CCC1COc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde?
The InChIKey is WHDXGLNJVMWWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-11-4-2-3-5-13(11)10-18-15-7-6-12(9-17)8-14(15)16/h2-3,6-9,11,13H,4-5,10H2,1H3.
What are the key properties of 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde?
3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde has a molecular weight of 264.75 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-methylcyclohex-3-en-1-yl)methoxy]benzaldehyde is sourced from PubChem (CID 81151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).