(5-oxooxolan-3-yl) octanoate

C12H20O4 — CID 14574411

IUPAC(5-oxooxolan-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC(=O)C1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-11(13)16-10-8-12(14)15-9-10/h10H,2-9H2,1H3
InChIKeyVVEZAXXCQQTZNW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.21
Rot. Bonds7

About (5-oxooxolan-3-yl) octanoate

(5-oxooxolan-3-yl) octanoate (PubChem CID 14574411) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (5-oxooxolan-3-yl) octanoate.

Molecular Properties

Compound Name(5-oxooxolan-3-yl) octanoate
PubChem CID14574411
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(5-oxooxolan-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC(=O)C1
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-7-11(13)16-10-8-12(14)15-9-10/h10H,2-9H2,1H3
InChIKeyVVEZAXXCQQTZNW-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
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 (5-oxooxolan-3-yl) octanoate?
The IUPAC name of (5-oxooxolan-3-yl) octanoate (CID 14574411) is (5-oxooxolan-3-yl) octanoate.
What is the SMILES notation for (5-oxooxolan-3-yl) octanoate?
The canonical SMILES for (5-oxooxolan-3-yl) octanoate is CCCCCCCC(=O)OC1COC(=O)C1.
What is the InChIKey of (5-oxooxolan-3-yl) octanoate?
The InChIKey is VVEZAXXCQQTZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-7-11(13)16-10-8-12(14)15-9-10/h10H,2-9H2,1H3.
What are the key properties of (5-oxooxolan-3-yl) octanoate?
(5-oxooxolan-3-yl) octanoate has a molecular weight of 228.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-3-yl) octanoate is sourced from PubChem (CID 14574411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).