butanedioic acid;coronene

C28H18O4 — CID 174646372

IUPACbutanedioic acid;coronene
SMILESO=C(O)CCC(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12.C4H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;5-3(6)1-2-4(7)8/h1-12H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZLZJWIOPQVOIRM-UHFFFAOYSA-N
MW418.45 g/mol
LogP6.86
Rot. Bonds3

About butanedioic acid;coronene

butanedioic acid;coronene (PubChem CID 174646372) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is butanedioic acid;coronene.

Molecular Properties

Compound Namebutanedioic acid;coronene
PubChem CID174646372
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Namebutanedioic acid;coronene
SMILESO=C(O)CCC(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12.C4H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;5-3(6)1-2-4(7)8/h1-12H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZLZJWIOPQVOIRM-UHFFFAOYSA-N
XLogP6.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 butanedioic acid;coronene?
The IUPAC name of butanedioic acid;coronene (CID 174646372) is butanedioic acid;coronene.
What is the SMILES notation for butanedioic acid;coronene?
The canonical SMILES for butanedioic acid;coronene is O=C(O)CCC(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.
What is the InChIKey of butanedioic acid;coronene?
The InChIKey is ZLZJWIOPQVOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12.C4H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;5-3(6)1-2-4(7)8/h1-12H;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;coronene?
butanedioic acid;coronene has a molecular weight of 418.45 g/mol, XLogP of 6.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;coronene is sourced from PubChem (CID 174646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).