oxan-2-yl 2-methyldodecanoate

C18H34O3 — CID 23325242

IUPACoxan-2-yl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OC1CCCCO1
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-13-16(2)18(19)21-17-14-11-12-15-20-17/h16-17H,3-15H2,1-2H3
InChIKeyVVZCQSMREMVRQZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.22
Rot. Bonds11

About oxan-2-yl 2-methyldodecanoate

oxan-2-yl 2-methyldodecanoate (PubChem CID 23325242) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is oxan-2-yl 2-methyldodecanoate.

Molecular Properties

Compound Nameoxan-2-yl 2-methyldodecanoate
PubChem CID23325242
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameoxan-2-yl 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)OC1CCCCO1
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-13-16(2)18(19)21-17-14-11-12-15-20-17/h16-17H,3-15H2,1-2H3
InChIKeyVVZCQSMREMVRQZ-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.22
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 oxan-2-yl 2-methyldodecanoate?
The IUPAC name of oxan-2-yl 2-methyldodecanoate (CID 23325242) is oxan-2-yl 2-methyldodecanoate.
What is the SMILES notation for oxan-2-yl 2-methyldodecanoate?
The canonical SMILES for oxan-2-yl 2-methyldodecanoate is CCCCCCCCCCC(C)C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-methyldodecanoate?
The InChIKey is VVZCQSMREMVRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-13-16(2)18(19)21-17-14-11-12-15-20-17/h16-17H,3-15H2,1-2H3.
What are the key properties of oxan-2-yl 2-methyldodecanoate?
oxan-2-yl 2-methyldodecanoate has a molecular weight of 298.47 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-methyldodecanoate is sourced from PubChem (CID 23325242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).