1-(oxolan-2-yl)ethyl octanoate

C14H26O3 — CID 551457

IUPAC1-(oxolan-2-yl)ethyl octanoate
SMILESCCCCCCCC(=O)OC(C)C1CCCO1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-10-14(15)17-12(2)13-9-8-11-16-13/h12-13H,3-11H2,1-2H3
InChIKeyKVGBOUQVTFMISE-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.46
Rot. Bonds8

About 1-(oxolan-2-yl)ethyl octanoate

1-(oxolan-2-yl)ethyl octanoate (PubChem CID 551457) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(oxolan-2-yl)ethyl octanoate.

Molecular Properties

Compound Name1-(oxolan-2-yl)ethyl octanoate
PubChem CID551457
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(oxolan-2-yl)ethyl octanoate
SMILESCCCCCCCC(=O)OC(C)C1CCCO1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-10-14(15)17-12(2)13-9-8-11-16-13/h12-13H,3-11H2,1-2H3
InChIKeyKVGBOUQVTFMISE-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.46
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

Gamma-Decalactone
CID 12813
Gamma-Nonalactone
CID 7710
Gamma-undecalactone
CID 7714
Gamma-Dodecalactone
CID 16821
gamma-Octalactone
CID 7704
2(3H)-Furanone, 5-dodecyldihydro-
CID 97747
Ethyl 5-acetoxyoctanoate
CID 118225
gamma-Tetradecalactone
CID 97746
Sorbitan monocaprylate
CID 90474014
gamma-Dodecalactone, (S)-
CID 12237820
(R)-gamma-Decalactone
CID 183870
(S)-4-Nonanolide
CID 441574

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)ethyl octanoate?
The IUPAC name of 1-(oxolan-2-yl)ethyl octanoate (CID 551457) is 1-(oxolan-2-yl)ethyl octanoate.
What is the SMILES notation for 1-(oxolan-2-yl)ethyl octanoate?
The canonical SMILES for 1-(oxolan-2-yl)ethyl octanoate is CCCCCCCC(=O)OC(C)C1CCCO1.
What is the InChIKey of 1-(oxolan-2-yl)ethyl octanoate?
The InChIKey is KVGBOUQVTFMISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-7-10-14(15)17-12(2)13-9-8-11-16-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-(oxolan-2-yl)ethyl octanoate?
1-(oxolan-2-yl)ethyl octanoate has a molecular weight of 242.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)ethyl octanoate is sourced from PubChem (CID 551457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).