3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol

C21H16O — CID 56841770

IUPAC3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
SMILESCc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3
InChIKeyFKOYFTOWMABHKU-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.26
Rot. Bonds

About 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol

3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol (PubChem CID 56841770) 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-10-ol.

Molecular Properties

Compound Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
PubChem CID56841770
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
SMILESCc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3
InChIKeyFKOYFTOWMABHKU-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
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-10-ol?
The IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol (CID 56841770) is 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol.
What is the SMILES notation for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
The canonical SMILES for 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol is Cc1ccc2cc3c(ccc4c(O)cccc43)c3c2c1CC3.
What is the InChIKey of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
The InChIKey is FKOYFTOWMABHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-12-5-6-13-11-19-15-3-2-4-20(22)17(15)9-8-16(19)18-10-7-14(12)21(13)18/h2-6,8-9,11,22H,7,10H2,1H3.
What are the key properties of 3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol?
3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol has a molecular weight of 284.36 g/mol, XLogP of 5.26, 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-10-ol is sourced from PubChem (CID 56841770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).