3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid

C8H12O4 — CID 137394916

IUPAC3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid
SMILESO=C(O)CCO/C=C\C/C=C\O
InChIInChI=1S/C8H12O4/c9-5-2-1-3-6-12-7-4-8(10)11/h2-3,5-6,9H,1,4,7H2,(H,10,11)/b5-2-,6-3-
InChIKeyMDCAPMLQZKBCCQ-SXUARNTMSA-N
MW172.18 g/mol
LogP1.45
Rot. Bonds6

About 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid

3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid (PubChem CID 137394916) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid
PubChem CID137394916
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid
SMILESO=C(O)CCO/C=C\C/C=C\O
InChIInChI=1S/C8H12O4/c9-5-2-1-3-6-12-7-4-8(10)11/h2-3,5-6,9H,1,4,7H2,(H,10,11)/b5-2-,6-3-
InChIKeyMDCAPMLQZKBCCQ-SXUARNTMSA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid?
The IUPAC name of 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid (CID 137394916) is 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid.
What is the SMILES notation for 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid?
The canonical SMILES for 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid is O=C(O)CCO/C=C\C/C=C\O.
What is the InChIKey of 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid?
The InChIKey is MDCAPMLQZKBCCQ-SXUARNTMSA-N. The full InChI is InChI=1S/C8H12O4/c9-5-2-1-3-6-12-7-4-8(10)11/h2-3,5-6,9H,1,4,7H2,(H,10,11)/b5-2-,6-3-.
What are the key properties of 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid?
3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,4Z)-5-hydroxypenta-1,4-dienoxy]propanoic acid is sourced from PubChem (CID 137394916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).