3-propan-2-yloxytridecan-2-one

C16H32O2 — CID 134905697

IUPAC3-propan-2-yloxytridecan-2-one
SMILESCCCCCCCCCCC(OC(C)C)C(C)=O
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-10-11-12-13-16(15(4)17)18-14(2)3/h14,16H,5-13H2,1-4H3
InChIKeyCEIGHSHVUWMCHW-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.90
Rot. Bonds12

About 3-propan-2-yloxytridecan-2-one

3-propan-2-yloxytridecan-2-one (PubChem CID 134905697) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-propan-2-yloxytridecan-2-one.

Molecular Properties

Compound Name3-propan-2-yloxytridecan-2-one
PubChem CID134905697
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-propan-2-yloxytridecan-2-one
SMILESCCCCCCCCCCC(OC(C)C)C(C)=O
InChIInChI=1S/C16H32O2/c1-5-6-7-8-9-10-11-12-13-16(15(4)17)18-14(2)3/h14,16H,5-13H2,1-4H3
InChIKeyCEIGHSHVUWMCHW-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propan-2-yloxytridecan-2-one?
The IUPAC name of 3-propan-2-yloxytridecan-2-one (CID 134905697) is 3-propan-2-yloxytridecan-2-one.
What is the SMILES notation for 3-propan-2-yloxytridecan-2-one?
The canonical SMILES for 3-propan-2-yloxytridecan-2-one is CCCCCCCCCCC(OC(C)C)C(C)=O.
What is the InChIKey of 3-propan-2-yloxytridecan-2-one?
The InChIKey is CEIGHSHVUWMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-6-7-8-9-10-11-12-13-16(15(4)17)18-14(2)3/h14,16H,5-13H2,1-4H3.
What are the key properties of 3-propan-2-yloxytridecan-2-one?
3-propan-2-yloxytridecan-2-one has a molecular weight of 256.43 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxytridecan-2-one is sourced from PubChem (CID 134905697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).