3-(oxolan-2-yl)propyl acetate

C9H16O3 — CID 10631027

IUPAC3-(oxolan-2-yl)propyl acetate
SMILESCC(=O)OCCCC1CCCO1
InChIInChI=1S/C9H16O3/c1-8(10)11-6-2-4-9-5-3-7-12-9/h9H,2-7H2,1H3
InChIKeyNNDPAWIYGJPVSC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About 3-(oxolan-2-yl)propyl acetate

3-(oxolan-2-yl)propyl acetate (PubChem CID 10631027) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-(oxolan-2-yl)propyl acetate.

Molecular Properties

Compound Name3-(oxolan-2-yl)propyl acetate
PubChem CID10631027
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-(oxolan-2-yl)propyl acetate
SMILESCC(=O)OCCCC1CCCO1
InChIInChI=1S/C9H16O3/c1-8(10)11-6-2-4-9-5-3-7-12-9/h9H,2-7H2,1H3
InChIKeyNNDPAWIYGJPVSC-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(oxolan-2-yl)propyl acetate?
The IUPAC name of 3-(oxolan-2-yl)propyl acetate (CID 10631027) is 3-(oxolan-2-yl)propyl acetate.
What is the SMILES notation for 3-(oxolan-2-yl)propyl acetate?
The canonical SMILES for 3-(oxolan-2-yl)propyl acetate is CC(=O)OCCCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-yl)propyl acetate?
The InChIKey is NNDPAWIYGJPVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)11-6-2-4-9-5-3-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 3-(oxolan-2-yl)propyl acetate?
3-(oxolan-2-yl)propyl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)propyl acetate is sourced from PubChem (CID 10631027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).