4-[(1E)-buta-1,3-dienoxy]pentan-2-ol

C9H16O2 — CID 10630751

IUPAC4-[(1E)-buta-1,3-dienoxy]pentan-2-ol
SMILESC=C/C=C/OC(C)CC(C)O
InChIInChI=1S/C9H16O2/c1-4-5-6-11-9(3)7-8(2)10/h4-6,8-10H,1,7H2,2-3H3/b6-5+
InChIKeyIKIWPOCEACGLOD-AATRIKPKSA-N
MW156.22 g/mol
LogP1.86
Rot. Bonds5

About 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol

4-[(1E)-buta-1,3-dienoxy]pentan-2-ol (PubChem CID 10630751) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol.

Molecular Properties

Compound Name4-[(1E)-buta-1,3-dienoxy]pentan-2-ol
PubChem CID10630751
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-[(1E)-buta-1,3-dienoxy]pentan-2-ol
SMILESC=C/C=C/OC(C)CC(C)O
InChIInChI=1S/C9H16O2/c1-4-5-6-11-9(3)7-8(2)10/h4-6,8-10H,1,7H2,2-3H3/b6-5+
InChIKeyIKIWPOCEACGLOD-AATRIKPKSA-N
XLogP1.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol?
The IUPAC name of 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol (CID 10630751) is 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol.
What is the SMILES notation for 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol?
The canonical SMILES for 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol is C=C/C=C/OC(C)CC(C)O.
What is the InChIKey of 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol?
The InChIKey is IKIWPOCEACGLOD-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-11-9(3)7-8(2)10/h4-6,8-10H,1,7H2,2-3H3/b6-5+.
What are the key properties of 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol?
4-[(1E)-buta-1,3-dienoxy]pentan-2-ol has a molecular weight of 156.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-buta-1,3-dienoxy]pentan-2-ol is sourced from PubChem (CID 10630751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).