2-methylpenta-2,3-dienoic acid;phosphoric acid

C6H11O6P — CID 176527100

IUPAC2-methylpenta-2,3-dienoic acid;phosphoric acid
SMILESCC=C=C(C)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C6H8O2.H3O4P/c1-3-4-5(2)6(7)8;1-5(2,3)4/h3H,1-2H3,(H,7,8);(H3,1,2,3,4)
InChIKeyVXUGPUFRRDOFPC-UHFFFAOYSA-N
MW210.12 g/mol
LogP0.26
Rot. Bonds1

About 2-methylpenta-2,3-dienoic acid;phosphoric acid

2-methylpenta-2,3-dienoic acid;phosphoric acid (PubChem CID 176527100) has the molecular formula C6H11O6P and a molecular weight of 210.12 g/mol. Its IUPAC name is 2-methylpenta-2,3-dienoic acid;phosphoric acid.

Molecular Properties

Compound Name2-methylpenta-2,3-dienoic acid;phosphoric acid
PubChem CID176527100
Molecular FormulaC6H11O6P
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name2-methylpenta-2,3-dienoic acid;phosphoric acid
SMILESCC=C=C(C)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C6H8O2.H3O4P/c1-3-4-5(2)6(7)8;1-5(2,3)4/h3H,1-2H3,(H,7,8);(H3,1,2,3,4)
InChIKeyVXUGPUFRRDOFPC-UHFFFAOYSA-N
XLogP0.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 163792236
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CID 134563724
tetrasodium;acetic acid;azane;hydride;phosphoric acid
CID 173436604
acetic acid;boric acid;phosphoric acid
CID 87603832
phenyl 2-methylpenta-2,3-dienoate
CID 175306747
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CID 18509931
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Frequently Asked Questions

What is the IUPAC name of 2-methylpenta-2,3-dienoic acid;phosphoric acid?
The IUPAC name of 2-methylpenta-2,3-dienoic acid;phosphoric acid (CID 176527100) is 2-methylpenta-2,3-dienoic acid;phosphoric acid.
What is the SMILES notation for 2-methylpenta-2,3-dienoic acid;phosphoric acid?
The canonical SMILES for 2-methylpenta-2,3-dienoic acid;phosphoric acid is CC=C=C(C)C(=O)O.O=P(O)(O)O.
What is the InChIKey of 2-methylpenta-2,3-dienoic acid;phosphoric acid?
The InChIKey is VXUGPUFRRDOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.H3O4P/c1-3-4-5(2)6(7)8;1-5(2,3)4/h3H,1-2H3,(H,7,8);(H3,1,2,3,4).
What are the key properties of 2-methylpenta-2,3-dienoic acid;phosphoric acid?
2-methylpenta-2,3-dienoic acid;phosphoric acid has a molecular weight of 210.12 g/mol, XLogP of 0.26, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpenta-2,3-dienoic acid;phosphoric acid is sourced from PubChem (CID 176527100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).