(4-tetradecyloxolan-2-yl)methyl hexanoate

C25H48O3 — CID 56995865

IUPAC(4-tetradecyloxolan-2-yl)methyl hexanoate
SMILESCCCCCCCCCCCCCCC1COC(COC(=O)CCCCC)C1
InChIInChI=1S/C25H48O3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-23-20-24(27-21-23)22-28-25(26)19-16-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyXULZQANSDAVKQX-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.61
Rot. Bonds19

About (4-tetradecyloxolan-2-yl)methyl hexanoate

(4-tetradecyloxolan-2-yl)methyl hexanoate (PubChem CID 56995865) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is (4-tetradecyloxolan-2-yl)methyl hexanoate.

Molecular Properties

Compound Name(4-tetradecyloxolan-2-yl)methyl hexanoate
PubChem CID56995865
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name(4-tetradecyloxolan-2-yl)methyl hexanoate
SMILESCCCCCCCCCCCCCCC1COC(COC(=O)CCCCC)C1
InChIInChI=1S/C25H48O3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-23-20-24(27-21-23)22-28-25(26)19-16-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyXULZQANSDAVKQX-UHFFFAOYSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.61
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 (4-tetradecyloxolan-2-yl)methyl hexanoate?
The IUPAC name of (4-tetradecyloxolan-2-yl)methyl hexanoate (CID 56995865) is (4-tetradecyloxolan-2-yl)methyl hexanoate.
What is the SMILES notation for (4-tetradecyloxolan-2-yl)methyl hexanoate?
The canonical SMILES for (4-tetradecyloxolan-2-yl)methyl hexanoate is CCCCCCCCCCCCCCC1COC(COC(=O)CCCCC)C1.
What is the InChIKey of (4-tetradecyloxolan-2-yl)methyl hexanoate?
The InChIKey is XULZQANSDAVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-23-20-24(27-21-23)22-28-25(26)19-16-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of (4-tetradecyloxolan-2-yl)methyl hexanoate?
(4-tetradecyloxolan-2-yl)methyl hexanoate has a molecular weight of 396.66 g/mol, XLogP of 7.61, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tetradecyloxolan-2-yl)methyl hexanoate is sourced from PubChem (CID 56995865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).