pentanedioic acid;toluene

C12H16O4 — CID 159822689

IUPACpentanedioic acid;toluene
SMILESCc1ccccc1.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H8.C5H8O4/c1-7-5-3-2-4-6-7;6-4(7)2-1-3-5(8)9/h2-6H,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyNMLFDZFDUJTUHN-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.32
Rot. Bonds4

About pentanedioic acid;toluene

pentanedioic acid;toluene (PubChem CID 159822689) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is pentanedioic acid;toluene.

Molecular Properties

Compound Namepentanedioic acid;toluene
PubChem CID159822689
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepentanedioic acid;toluene
SMILESCc1ccccc1.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H8.C5H8O4/c1-7-5-3-2-4-6-7;6-4(7)2-1-3-5(8)9/h2-6H,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyNMLFDZFDUJTUHN-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentanedioic acid;toluene?
The IUPAC name of pentanedioic acid;toluene (CID 159822689) is pentanedioic acid;toluene.
What is the SMILES notation for pentanedioic acid;toluene?
The canonical SMILES for pentanedioic acid;toluene is Cc1ccccc1.O=C(O)CCCC(=O)O.
What is the InChIKey of pentanedioic acid;toluene?
The InChIKey is NMLFDZFDUJTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H8O4/c1-7-5-3-2-4-6-7;6-4(7)2-1-3-5(8)9/h2-6H,1H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of pentanedioic acid;toluene?
pentanedioic acid;toluene has a molecular weight of 224.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioic acid;toluene is sourced from PubChem (CID 159822689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).