2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one

C20H38O3 — CID 131967355

IUPAC2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one
SMILESC=CCCCCCCCCC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C20H38O3/c1-7-8-9-10-11-12-13-14-15-18(21)20(4,5)23-17-16-19(2,3)22-6/h7H,1,8-17H2,2-6H3
InChIKeyOXARDNRCHZTTFR-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.47
Rot. Bonds15

About 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one

2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one (PubChem CID 131967355) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one
PubChem CID131967355
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one
SMILESC=CCCCCCCCCC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C20H38O3/c1-7-8-9-10-11-12-13-14-15-18(21)20(4,5)23-17-16-19(2,3)22-6/h7H,1,8-17H2,2-6H3
InChIKeyOXARDNRCHZTTFR-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one (CID 131967355) is 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one is C=CCCCCCCCCC(=O)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one?
The InChIKey is OXARDNRCHZTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-7-8-9-10-11-12-13-14-15-18(21)20(4,5)23-17-16-19(2,3)22-6/h7H,1,8-17H2,2-6H3.
What are the key properties of 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one?
2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one has a molecular weight of 326.52 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one is sourced from PubChem (CID 131967355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).