hexa-2,4-diene-3,4-diol;methyl prop-2-enoate

C10H16O4 — CID 174514535

IUPAChexa-2,4-diene-3,4-diol;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC=C(O)C(O)=CC
InChIInChI=1S/C6H10O2.C4H6O2/c1-3-5(7)6(8)4-2;1-3-4(5)6-2/h3-4,7-8H,1-2H3;3H,1H2,2H3
InChIKeyQYVXZPGVPUGLMR-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.26
Rot. Bonds2

About hexa-2,4-diene-3,4-diol;methyl prop-2-enoate

hexa-2,4-diene-3,4-diol;methyl prop-2-enoate (PubChem CID 174514535) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is hexa-2,4-diene-3,4-diol;methyl prop-2-enoate.

Molecular Properties

Compound Namehexa-2,4-diene-3,4-diol;methyl prop-2-enoate
PubChem CID174514535
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namehexa-2,4-diene-3,4-diol;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC=C(O)C(O)=CC
InChIInChI=1S/C6H10O2.C4H6O2/c1-3-5(7)6(8)4-2;1-3-4(5)6-2/h3-4,7-8H,1-2H3;3H,1H2,2H3
InChIKeyQYVXZPGVPUGLMR-UHFFFAOYSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-2,4-diene-3,4-diol;methyl prop-2-enoate?
The IUPAC name of hexa-2,4-diene-3,4-diol;methyl prop-2-enoate (CID 174514535) is hexa-2,4-diene-3,4-diol;methyl prop-2-enoate.
What is the SMILES notation for hexa-2,4-diene-3,4-diol;methyl prop-2-enoate?
The canonical SMILES for hexa-2,4-diene-3,4-diol;methyl prop-2-enoate is C=CC(=O)OC.CC=C(O)C(O)=CC.
What is the InChIKey of hexa-2,4-diene-3,4-diol;methyl prop-2-enoate?
The InChIKey is QYVXZPGVPUGLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H6O2/c1-3-5(7)6(8)4-2;1-3-4(5)6-2/h3-4,7-8H,1-2H3;3H,1H2,2H3.
What are the key properties of hexa-2,4-diene-3,4-diol;methyl prop-2-enoate?
hexa-2,4-diene-3,4-diol;methyl prop-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-diene-3,4-diol;methyl prop-2-enoate is sourced from PubChem (CID 174514535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).