4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde

C14H21BrO2 — CID 139320783

IUPAC4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=C(OCCCCCCBr)C=CC(C=O)C1
InChIInChI=1S/C14H21BrO2/c1-12-10-13(11-16)6-7-14(12)17-9-5-3-2-4-8-15/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyIVQATGJVMSXHTR-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.01
Rot. Bonds8

About 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde

4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 139320783) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID139320783
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=C(OCCCCCCBr)C=CC(C=O)C1
InChIInChI=1S/C14H21BrO2/c1-12-10-13(11-16)6-7-14(12)17-9-5-3-2-4-8-15/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyIVQATGJVMSXHTR-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 139320783) is 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde is CC1=C(OCCCCCCBr)C=CC(C=O)C1.
What is the InChIKey of 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IVQATGJVMSXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-12-10-13(11-16)6-7-14(12)17-9-5-3-2-4-8-15/h6-7,11,13H,2-5,8-10H2,1H3.
What are the key properties of 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde?
4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 301.22 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromohexoxy)-5-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 139320783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).