1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate

C10H16O5 — CID 156705703

IUPAC1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(CC)C(O)(O)O
InChIInChI=1S/C10H16O5/c1-3-5-6-7-9(11)15-8(4-2)10(12,13)14/h3,5-8,12-14H,4H2,1-2H3/b5-3+,7-6+
InChIKeyMDQITOCMCGZFGB-TWTPFVCWSA-N
MW216.23 g/mol
LogP0.07
Rot. Bonds5

About 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate

1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate (PubChem CID 156705703) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
PubChem CID156705703
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(CC)C(O)(O)O
InChIInChI=1S/C10H16O5/c1-3-5-6-7-9(11)15-8(4-2)10(12,13)14/h3,5-8,12-14H,4H2,1-2H3/b5-3+,7-6+
InChIKeyMDQITOCMCGZFGB-TWTPFVCWSA-N
XLogP0.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate (CID 156705703) is 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(CC)C(O)(O)O.
What is the InChIKey of 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is MDQITOCMCGZFGB-TWTPFVCWSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-5-6-7-9(11)15-8(4-2)10(12,13)14/h3,5-8,12-14H,4H2,1-2H3/b5-3+,7-6+.
What are the key properties of 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate?
1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 216.23 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 156705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).