1-hexoxypentan-3-one

C11H22O2 — CID 88538290

IUPAC1-hexoxypentan-3-one
SMILESCCCCCCOCCC(=O)CC
InChIInChI=1S/C11H22O2/c1-3-5-6-7-9-13-10-8-11(12)4-2/h3-10H2,1-2H3
InChIKeyPNGHOCLKZYTHIX-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.95
Rot. Bonds9

About 1-hexoxypentan-3-one

1-hexoxypentan-3-one (PubChem CID 88538290) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 1-hexoxypentan-3-one.

Molecular Properties

Compound Name1-hexoxypentan-3-one
PubChem CID88538290
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name1-hexoxypentan-3-one
SMILESCCCCCCOCCC(=O)CC
InChIInChI=1S/C11H22O2/c1-3-5-6-7-9-13-10-8-11(12)4-2/h3-10H2,1-2H3
InChIKeyPNGHOCLKZYTHIX-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.95
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

1,4-dioctoxybutan-2-one
CID 71375550
4-nonoxybutan-2-one
CID 175477614
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
3-dodecoxypropanamide
CID 22235134
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
3-dodecoxypropanamide;hydrobromide
CID 175357705
hexyl 3-heptoxypropanoate
CID 101325522
15-pentoxypentadecanoic acid
CID 89280169
7-hexoxyheptan-2-one
CID 122428493
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 1-hexoxypentan-3-one?
The IUPAC name of 1-hexoxypentan-3-one (CID 88538290) is 1-hexoxypentan-3-one.
What is the SMILES notation for 1-hexoxypentan-3-one?
The canonical SMILES for 1-hexoxypentan-3-one is CCCCCCOCCC(=O)CC.
What is the InChIKey of 1-hexoxypentan-3-one?
The InChIKey is PNGHOCLKZYTHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-5-6-7-9-13-10-8-11(12)4-2/h3-10H2,1-2H3.
What are the key properties of 1-hexoxypentan-3-one?
1-hexoxypentan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxypentan-3-one is sourced from PubChem (CID 88538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).