1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone

C10H18O4 — CID 70298619

IUPAC1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone
SMILESCC(=O)C1(OCCCCO)CCCO1
InChIInChI=1S/C10H18O4/c1-9(12)10(5-4-8-14-10)13-7-3-2-6-11/h11H,2-8H2,1H3
InChIKeyCQTRNTXUNKBKDG-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.87
Rot. Bonds6

About 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone

1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone (PubChem CID 70298619) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone
PubChem CID70298619
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone
SMILESCC(=O)C1(OCCCCO)CCCO1
InChIInChI=1S/C10H18O4/c1-9(12)10(5-4-8-14-10)13-7-3-2-6-11/h11H,2-8H2,1H3
InChIKeyCQTRNTXUNKBKDG-UHFFFAOYSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone?
The IUPAC name of 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone (CID 70298619) is 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone.
What is the SMILES notation for 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone?
The canonical SMILES for 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone is CC(=O)C1(OCCCCO)CCCO1.
What is the InChIKey of 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone?
The InChIKey is CQTRNTXUNKBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(12)10(5-4-8-14-10)13-7-3-2-6-11/h11H,2-8H2,1H3.
What are the key properties of 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone?
1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone has a molecular weight of 202.25 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybutoxy)oxolan-2-yl]ethanone is sourced from PubChem (CID 70298619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).