3-hexadecyl-4-methoxy-5-methyloxolan-2-one

C22H42O3 — CID 23872036

IUPAC3-hexadecyl-4-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h19-21H,4-18H2,1-3H3
InChIKeyDJNFXUFERDZHCD-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.43
Rot. Bonds16

About 3-hexadecyl-4-methoxy-5-methyloxolan-2-one

3-hexadecyl-4-methoxy-5-methyloxolan-2-one (PubChem CID 23872036) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-hexadecyl-4-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-hexadecyl-4-methoxy-5-methyloxolan-2-one
PubChem CID23872036
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name3-hexadecyl-4-methoxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h19-21H,4-18H2,1-3H3
InChIKeyDJNFXUFERDZHCD-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.43
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 3-hexadecyl-4-methoxy-5-methyloxolan-2-one?
The IUPAC name of 3-hexadecyl-4-methoxy-5-methyloxolan-2-one (CID 23872036) is 3-hexadecyl-4-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for 3-hexadecyl-4-methoxy-5-methyloxolan-2-one?
The canonical SMILES for 3-hexadecyl-4-methoxy-5-methyloxolan-2-one is CCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC.
What is the InChIKey of 3-hexadecyl-4-methoxy-5-methyloxolan-2-one?
The InChIKey is DJNFXUFERDZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h19-21H,4-18H2,1-3H3.
What are the key properties of 3-hexadecyl-4-methoxy-5-methyloxolan-2-one?
3-hexadecyl-4-methoxy-5-methyloxolan-2-one has a molecular weight of 354.58 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 23872036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).