1,8-dinaphthalen-1-yloctane-1,5,7-trione

C28H24O3 — CID 140639848

IUPAC1,8-dinaphthalen-1-yloctane-1,5,7-trione
SMILESO=C(CCCC(=O)c1cccc2ccccc12)CC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C28H24O3/c29-23(19-24(30)18-22-12-5-10-20-8-1-3-14-25(20)22)13-7-17-28(31)27-16-6-11-21-9-2-4-15-26(21)27/h1-6,8-12,14-16H,7,13,17-19H2
InChIKeyRCIVGWPJNUNNNT-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.12
Rot. Bonds9

About 1,8-dinaphthalen-1-yloctane-1,5,7-trione

1,8-dinaphthalen-1-yloctane-1,5,7-trione (PubChem CID 140639848) has the molecular formula C28H24O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1,8-dinaphthalen-1-yloctane-1,5,7-trione.

Molecular Properties

Compound Name1,8-dinaphthalen-1-yloctane-1,5,7-trione
PubChem CID140639848
Molecular FormulaC28H24O3
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name1,8-dinaphthalen-1-yloctane-1,5,7-trione
SMILESO=C(CCCC(=O)c1cccc2ccccc12)CC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C28H24O3/c29-23(19-24(30)18-22-12-5-10-20-8-1-3-14-25(20)22)13-7-17-28(31)27-16-6-11-21-9-2-4-15-26(21)27/h1-6,8-12,14-16H,7,13,17-19H2
InChIKeyRCIVGWPJNUNNNT-UHFFFAOYSA-N
XLogP6.12
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 ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 19872190
1-naphthalen-1-yl-4-[2-[2-(4-naphthalen-1-yl-4-oxobutoxy)ethoxy]ethoxy]butan-1-one
CID 157326026
1-naphthalen-1-yldodecan-1-one
CID 3424169
1,8-dinaphthalen-1-yloctane-1,2,8-trione
CID 140639946
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
4-ethoxy-1-naphthalen-1-ylbutan-1-one
CID 105094445
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
1-naphthalen-1-ylbutan-2-one
CID 4564544
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
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CID 22261669

Frequently Asked Questions

What is the IUPAC name of 1,8-dinaphthalen-1-yloctane-1,5,7-trione?
The IUPAC name of 1,8-dinaphthalen-1-yloctane-1,5,7-trione (CID 140639848) is 1,8-dinaphthalen-1-yloctane-1,5,7-trione.
What is the SMILES notation for 1,8-dinaphthalen-1-yloctane-1,5,7-trione?
The canonical SMILES for 1,8-dinaphthalen-1-yloctane-1,5,7-trione is O=C(CCCC(=O)c1cccc2ccccc12)CC(=O)Cc1cccc2ccccc12.
What is the InChIKey of 1,8-dinaphthalen-1-yloctane-1,5,7-trione?
The InChIKey is RCIVGWPJNUNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3/c29-23(19-24(30)18-22-12-5-10-20-8-1-3-14-25(20)22)13-7-17-28(31)27-16-6-11-21-9-2-4-15-26(21)27/h1-6,8-12,14-16H,7,13,17-19H2.
What are the key properties of 1,8-dinaphthalen-1-yloctane-1,5,7-trione?
1,8-dinaphthalen-1-yloctane-1,5,7-trione has a molecular weight of 408.50 g/mol, XLogP of 6.12, 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-1,5,7-trione is sourced from PubChem (CID 140639848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).