3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol

C21H16O — CID 18710

IUPAC3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3
InChIInChI=1S/C21H16O/c1-12-6-7-14-10-17-15-5-3-2-4-13(15)8-9-16(17)18-11-19(22)20(12)21(14)18/h2-10,19,22H,11H2,1H3
InChIKeyVDFMUCPEGUQOGZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.04
Rot. Bonds

About 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol

3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol (PubChem CID 18710) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol.

Molecular Properties

Compound Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol
PubChem CID18710
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3
InChIInChI=1S/C21H16O/c1-12-6-7-14-10-17-15-5-3-2-4-13(15)8-9-16(17)18-11-19(22)20(12)21(14)18/h2-10,19,22H,11H2,1H3
InChIKeyVDFMUCPEGUQOGZ-UHFFFAOYSA-N
XLogP5.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol?
The IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol (CID 18710) is 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol.
What is the SMILES notation for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol?
The canonical SMILES for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol is Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3.
What is the InChIKey of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol?
The InChIKey is VDFMUCPEGUQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-12-6-7-14-10-17-15-5-3-2-4-13(15)8-9-16(17)18-11-19(22)20(12)21(14)18/h2-10,19,22H,11H2,1H3.
What are the key properties of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol?
3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol has a molecular weight of 284.36 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-2-ol is sourced from PubChem (CID 18710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).