4-nonoxybutan-2-one

C13H26O2 — CID 175477614

IUPAC4-nonoxybutan-2-one
SMILESCCCCCCCCCOCCC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-11-15-12-10-13(2)14/h3-12H2,1-2H3
InChIKeyGCZUZGJDXLQNMR-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.73
Rot. Bonds11

About 4-nonoxybutan-2-one

4-nonoxybutan-2-one (PubChem CID 175477614) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-nonoxybutan-2-one.

Molecular Properties

Compound Name4-nonoxybutan-2-one
PubChem CID175477614
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4-nonoxybutan-2-one
SMILESCCCCCCCCCOCCC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-11-15-12-10-13(2)14/h3-12H2,1-2H3
InChIKeyGCZUZGJDXLQNMR-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.73
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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Related Compounds

7-hexoxyheptan-2-one
CID 122428493
11-butoxyundecan-2-one
CID 175547866
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
1-hexoxypentan-3-one
CID 88538290
3-dodecoxypropanamide
CID 22235134
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
sodium;1-decoxydecane;acetate
CID 154928791
1-hexadecoxypropan-2-one
CID 15701879
3-dodecoxypropanamide;hydrobromide
CID 175357705
1,4-dioctoxybutan-2-one
CID 71375550
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
hexyl 3-heptoxypropanoate
CID 101325522

Frequently Asked Questions

What is the IUPAC name of 4-nonoxybutan-2-one?
The IUPAC name of 4-nonoxybutan-2-one (CID 175477614) is 4-nonoxybutan-2-one.
What is the SMILES notation for 4-nonoxybutan-2-one?
The canonical SMILES for 4-nonoxybutan-2-one is CCCCCCCCCOCCC(C)=O.
What is the InChIKey of 4-nonoxybutan-2-one?
The InChIKey is GCZUZGJDXLQNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-11-15-12-10-13(2)14/h3-12H2,1-2H3.
What are the key properties of 4-nonoxybutan-2-one?
4-nonoxybutan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonoxybutan-2-one is sourced from PubChem (CID 175477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).