8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde

C20H26Br2O2 — CID 57108229

IUPAC8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde
SMILESCCCCCCCCOC1=C2CC=CC(=C(Br)Br)C2C(C=O)C=C1
InChIInChI=1S/C20H26Br2O2/c1-2-3-4-5-6-7-13-24-18-12-11-15(14-23)19-16(18)9-8-10-17(19)20(21)22/h8,10-12,14-15,19H,2-7,9,13H2,1H3
InChIKeyYABBRFYBDFGOET-UHFFFAOYSA-N
MW458.23 g/mol
LogP6.58
Rot. Bonds9

About 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde

8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde (PubChem CID 57108229) has the molecular formula C20H26Br2O2 and a molecular weight of 458.23 g/mol. Its IUPAC name is 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde
PubChem CID57108229
Molecular FormulaC20H26Br2O2
Molecular Weight458.23 g/mol
Exact Mass456.03
IUPAC Name8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde
SMILESCCCCCCCCOC1=C2CC=CC(=C(Br)Br)C2C(C=O)C=C1
InChIInChI=1S/C20H26Br2O2/c1-2-3-4-5-6-7-13-24-18-12-11-15(14-23)19-16(18)9-8-10-17(19)20(21)22/h8,10-12,14-15,19H,2-7,9,13H2,1H3
InChIKeyYABBRFYBDFGOET-UHFFFAOYSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 56.58
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'}

Analyze 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dibromomethylidene)-8-octoxy-4a,5-dihydro-1H-naphthalene
CID 67854586
2-(2-Hexyldecoxy)-6,7-dihydronaphthalene-1-carbaldehyde
CID 143291133
4-Propoxy-1,2,5,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 153677051

Frequently Asked Questions

What is the IUPAC name of 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde (CID 57108229) is 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde is CCCCCCCCOC1=C2CC=CC(=C(Br)Br)C2C(C=O)C=C1.
What is the InChIKey of 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is YABBRFYBDFGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Br2O2/c1-2-3-4-5-6-7-13-24-18-12-11-15(14-23)19-16(18)9-8-10-17(19)20(21)22/h8,10-12,14-15,19H,2-7,9,13H2,1H3.
What are the key properties of 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde?
8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 458.23 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dibromomethylidene)-4-octoxy-5,8a-dihydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 57108229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).