6-butan-2-yloxyhexan-3-one

C10H20O2 — CID 106801966

IUPAC6-butan-2-yloxyhexan-3-one
SMILESCCC(=O)CCCOC(C)CC
InChIInChI=1S/C10H20O2/c1-4-9(3)12-8-6-7-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyROHQDRIFLKKUDX-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.56
Rot. Bonds7

About 6-butan-2-yloxyhexan-3-one

6-butan-2-yloxyhexan-3-one (PubChem CID 106801966) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 6-butan-2-yloxyhexan-3-one.

Molecular Properties

Compound Name6-butan-2-yloxyhexan-3-one
PubChem CID106801966
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name6-butan-2-yloxyhexan-3-one
SMILESCCC(=O)CCCOC(C)CC
InChIInChI=1S/C10H20O2/c1-4-9(3)12-8-6-7-10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyROHQDRIFLKKUDX-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.56
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

3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
3-butan-2-yloxypropyl acetate
CID 134215719
7-butan-2-yloxyheptan-1-ol
CID 90727194
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
heptadecane-3,7,11,15-tetrone
CID 160942813
3-butan-2-yloxypropan-1-amine
CID 54795719
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
methane;[3-(methylcarbamoyloxy)-2-(4-oxohexoxy)propyl] N-methylcarbamate
CID 158361308
ethane;2-(2-methoxyethoxy)butane
CID 168922397
6-[butan-2-yl(2-methoxyethyl)amino]hexan-3-one
CID 106801251
ethane;7-methyloctan-3-one
CID 142816942
3-butan-2-yloxy-N-ethyl-N-methylpropanamide
CID 87235407

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxyhexan-3-one?
The IUPAC name of 6-butan-2-yloxyhexan-3-one (CID 106801966) is 6-butan-2-yloxyhexan-3-one.
What is the SMILES notation for 6-butan-2-yloxyhexan-3-one?
The canonical SMILES for 6-butan-2-yloxyhexan-3-one is CCC(=O)CCCOC(C)CC.
What is the InChIKey of 6-butan-2-yloxyhexan-3-one?
The InChIKey is ROHQDRIFLKKUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-9(3)12-8-6-7-10(11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 6-butan-2-yloxyhexan-3-one?
6-butan-2-yloxyhexan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxyhexan-3-one is sourced from PubChem (CID 106801966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).