oxan-2-yl octanoate

C13H24O3 — CID 23405562

IUPACoxan-2-yl octanoate
SMILESCCCCCCCC(=O)OC1CCCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-9-12(14)16-13-10-7-8-11-15-13/h13H,2-11H2,1H3
InChIKeyOKCHQWPRPYHLQJ-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.42
Rot. Bonds7

About oxan-2-yl octanoate

oxan-2-yl octanoate (PubChem CID 23405562) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is oxan-2-yl octanoate.

Molecular Properties

Compound Nameoxan-2-yl octanoate
PubChem CID23405562
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameoxan-2-yl octanoate
SMILESCCCCCCCC(=O)OC1CCCCO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-9-12(14)16-13-10-7-8-11-15-13/h13H,2-11H2,1H3
InChIKeyOKCHQWPRPYHLQJ-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.42
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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Related Compounds

oxan-2-yl butanoate
CID 14932559
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
N-(oxan-2-yloxy)hexanamide
CID 142707517
cyclobutyl pentadecanoate
CID 46229794
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
cyclopropyl decanoate
CID 154321154
1-(oxan-2-yl)nonan-1-one
CID 114966896
2-octacosoxyoxane
CID 11214102
methyl 12-hydroxy-12-(oxan-2-yl)octadecanoate
CID 141003642
oxolan-2-yl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647454
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl octanoate?
The IUPAC name of oxan-2-yl octanoate (CID 23405562) is oxan-2-yl octanoate.
What is the SMILES notation for oxan-2-yl octanoate?
The canonical SMILES for oxan-2-yl octanoate is CCCCCCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl octanoate?
The InChIKey is OKCHQWPRPYHLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-4-5-6-9-12(14)16-13-10-7-8-11-15-13/h13H,2-11H2,1H3.
What are the key properties of oxan-2-yl octanoate?
oxan-2-yl octanoate has a molecular weight of 228.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl octanoate is sourced from PubChem (CID 23405562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).