1,8-dinaphthalen-1-yloctane-1,2,8-trione

C28H24O3 — CID 140639946

IUPAC1,8-dinaphthalen-1-yloctane-1,2,8-trione
SMILESO=C(CCCCCC(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c29-26(24-16-8-12-20-10-4-6-14-22(20)24)18-2-1-3-19-27(30)28(31)25-17-9-13-21-11-5-7-15-23(21)25/h4-17H,1-3,18-19H2
InChIKeyBBPNEZXFNGFRMI-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.58
Rot. Bonds9

About 1,8-dinaphthalen-1-yloctane-1,2,8-trione

1,8-dinaphthalen-1-yloctane-1,2,8-trione (PubChem CID 140639946) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1,8-dinaphthalen-1-yloctane-1,2,8-trione.

Molecular Properties

Compound Name1,8-dinaphthalen-1-yloctane-1,2,8-trione
PubChem CID140639946
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name1,8-dinaphthalen-1-yloctane-1,2,8-trione
SMILESO=C(CCCCCC(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12
InChIInChI=1S/C28H24O3/c29-26(24-16-8-12-20-10-4-6-14-22(20)24)18-2-1-3-19-27(30)28(31)25-17-9-13-21-11-5-7-15-23(21)25/h4-17H,1-3,18-19H2
InChIKeyBBPNEZXFNGFRMI-UHFFFAOYSA-N
XLogP6.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 139265593
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
1-naphthalen-1-yl-4-[2-[2-(4-naphthalen-1-yl-4-oxobutoxy)ethoxy]ethoxy]butan-1-one
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CID 54160942
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
4-ethoxy-1-naphthalen-1-ylbutan-1-one
CID 105094445
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
1,8-dinaphthalen-1-yloctane-1,5,7-trione
CID 140639848
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
4-methyl-1-naphthalen-1-ylpent-4-en-1-one
CID 114473529

Frequently Asked Questions

What is the IUPAC name of 1,8-dinaphthalen-1-yloctane-1,2,8-trione?
The IUPAC name of 1,8-dinaphthalen-1-yloctane-1,2,8-trione (CID 140639946) is 1,8-dinaphthalen-1-yloctane-1,2,8-trione.
What is the SMILES notation for 1,8-dinaphthalen-1-yloctane-1,2,8-trione?
The canonical SMILES for 1,8-dinaphthalen-1-yloctane-1,2,8-trione is O=C(CCCCCC(=O)c1cccc2ccccc12)C(=O)c1cccc2ccccc12.
What is the InChIKey of 1,8-dinaphthalen-1-yloctane-1,2,8-trione?
The InChIKey is BBPNEZXFNGFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c29-26(24-16-8-12-20-10-4-6-14-22(20)24)18-2-1-3-19-27(30)28(31)25-17-9-13-21-11-5-7-15-23(21)25/h4-17H,1-3,18-19H2.
What are the key properties of 1,8-dinaphthalen-1-yloctane-1,2,8-trione?
1,8-dinaphthalen-1-yloctane-1,2,8-trione has a molecular weight of 408.50 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dinaphthalen-1-yloctane-1,2,8-trione is sourced from PubChem (CID 140639946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).