benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)

C14H20O4P2 — CID 173419635

IUPACbenzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
SMILESC=CCP.C=CCP.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C3H7P/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2-3-4/h1-4H,(H,9,10)(H,11,12);2*2H,1,3-4H2
InChIKeyHFZYOZOEIRKHGU-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.18
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)

benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane) (PubChem CID 173419635) has the molecular formula C14H20O4P2 and a molecular weight of 314.26 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
PubChem CID173419635
Molecular FormulaC14H20O4P2
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC Namebenzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
SMILESC=CCP.C=CCP.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C3H7P/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2-3-4/h1-4H,(H,9,10)(H,11,12);2*2H,1,3-4H2
InChIKeyHFZYOZOEIRKHGU-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)?
The IUPAC name of benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane) (CID 173419635) is benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane).
What is the SMILES notation for benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)?
The canonical SMILES for benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane) is C=CCP.C=CCP.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)?
The InChIKey is HFZYOZOEIRKHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C3H7P/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2-3-4/h1-4H,(H,9,10)(H,11,12);2*2H,1,3-4H2.
What are the key properties of benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)?
benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane) has a molecular weight of 314.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane) is sourced from PubChem (CID 173419635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).