hexanoic acid;5-(hydroxymethyl)oxolan-3-ol

C11H22O5 — CID 145328874

IUPAChexanoic acid;5-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCC(=O)O.OCC1CC(O)CO1
InChIInChI=1S/C6H12O2.C5H10O3/c1-2-3-4-5-6(7)8;6-2-5-1-4(7)3-8-5/h2-5H2,1H3,(H,7,8);4-7H,1-3H2
InChIKeyULUMZXDHHHKSRZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.78
Rot. Bonds5

About hexanoic acid;5-(hydroxymethyl)oxolan-3-ol

hexanoic acid;5-(hydroxymethyl)oxolan-3-ol (PubChem CID 145328874) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is hexanoic acid;5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Namehexanoic acid;5-(hydroxymethyl)oxolan-3-ol
PubChem CID145328874
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Namehexanoic acid;5-(hydroxymethyl)oxolan-3-ol
SMILESCCCCCC(=O)O.OCC1CC(O)CO1
InChIInChI=1S/C6H12O2.C5H10O3/c1-2-3-4-5-6(7)8;6-2-5-1-4(7)3-8-5/h2-5H2,1H3,(H,7,8);4-7H,1-3H2
InChIKeyULUMZXDHHHKSRZ-UHFFFAOYSA-N
XLogP0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexanoic acid;5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of hexanoic acid;5-(hydroxymethyl)oxolan-3-ol (CID 145328874) is hexanoic acid;5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for hexanoic acid;5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for hexanoic acid;5-(hydroxymethyl)oxolan-3-ol is CCCCCC(=O)O.OCC1CC(O)CO1.
What is the InChIKey of hexanoic acid;5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ULUMZXDHHHKSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O3/c1-2-3-4-5-6(7)8;6-2-5-1-4(7)3-8-5/h2-5H2,1H3,(H,7,8);4-7H,1-3H2.
What are the key properties of hexanoic acid;5-(hydroxymethyl)oxolan-3-ol?
hexanoic acid;5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 234.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 145328874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).