2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene

C20H28O2 — CID 123287215

IUPAC2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene
SMILESCCCCCC1=CC(C)c2c(cc(OC)cc2OC)CC=C1
InChIInChI=1S/C20H28O2/c1-5-6-7-9-16-10-8-11-17-13-18(21-3)14-19(22-4)20(17)15(2)12-16/h8,10,12-15H,5-7,9,11H2,1-4H3
InChIKeyFEZVOMUHMPYQJH-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.43
Rot. Bonds6

About 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene

2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene (PubChem CID 123287215) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene.

Molecular Properties

Compound Name2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene
PubChem CID123287215
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene
SMILESCCCCCC1=CC(C)c2c(cc(OC)cc2OC)CC=C1
InChIInChI=1S/C20H28O2/c1-5-6-7-9-16-10-8-11-17-13-18(21-3)14-19(22-4)20(17)15(2)12-16/h8,10,12-15H,5-7,9,11H2,1-4H3
InChIKeyFEZVOMUHMPYQJH-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene?
The IUPAC name of 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene (CID 123287215) is 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene.
What is the SMILES notation for 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene?
The canonical SMILES for 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene is CCCCCC1=CC(C)c2c(cc(OC)cc2OC)CC=C1.
What is the InChIKey of 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene?
The InChIKey is FEZVOMUHMPYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-6-7-9-16-10-8-11-17-13-18(21-3)14-19(22-4)20(17)15(2)12-16/h8,10,12-15H,5-7,9,11H2,1-4H3.
What are the key properties of 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene?
2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene has a molecular weight of 300.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-methyl-7-pentyl-5,10-dihydrobenzo[8]annulene is sourced from PubChem (CID 123287215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).