1-butan-2-yloxypropan-2-one;hexane

C13H28O2 — CID 143012153

IUPAC1-butan-2-yloxypropan-2-one;hexane
SMILESCCC(C)OCC(C)=O.CCCCCC
InChIInChI=1S/C7H14O2.C6H14/c1-4-7(3)9-5-6(2)8;1-3-5-6-4-2/h7H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyLCPKREBCMCYXQJ-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.98
Rot. Bonds7

About 1-butan-2-yloxypropan-2-one;hexane

1-butan-2-yloxypropan-2-one;hexane (PubChem CID 143012153) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-butan-2-yloxypropan-2-one;hexane.

Molecular Properties

Compound Name1-butan-2-yloxypropan-2-one;hexane
PubChem CID143012153
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-butan-2-yloxypropan-2-one;hexane
SMILESCCC(C)OCC(C)=O.CCCCCC
InChIInChI=1S/C7H14O2.C6H14/c1-4-7(3)9-5-6(2)8;1-3-5-6-4-2/h7H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyLCPKREBCMCYXQJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.98
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

2-[(2R)-butan-2-yl]oxyacetic acid
CID 92979817
4-pentoxypentan-2-one
CID 64698356
4-heptoxypentan-2-one
CID 64698347
butan-2-one;ethanol;hexane
CID 175151987
1-octan-2-yloxypentan-2-one
CID 62042507
3-butan-2-yloxypropyl acetate
CID 134215719
1-hexadecoxypropan-2-one
CID 15701879
ethaneperoxoic acid;octane
CID 87879495
[(2R)-butan-2-yl] pentyl carbonate
CID 87213019
butan-2-one;2-hydroperoxybutane
CID 162156312
3-pentoxybutan-2-one
CID 43801294
di(butan-2-yloxy)alumane;pentane-2,4-dione
CID 175346513

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxypropan-2-one;hexane?
The IUPAC name of 1-butan-2-yloxypropan-2-one;hexane (CID 143012153) is 1-butan-2-yloxypropan-2-one;hexane.
What is the SMILES notation for 1-butan-2-yloxypropan-2-one;hexane?
The canonical SMILES for 1-butan-2-yloxypropan-2-one;hexane is CCC(C)OCC(C)=O.CCCCCC.
What is the InChIKey of 1-butan-2-yloxypropan-2-one;hexane?
The InChIKey is LCPKREBCMCYXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H14/c1-4-7(3)9-5-6(2)8;1-3-5-6-4-2/h7H,4-5H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1-butan-2-yloxypropan-2-one;hexane?
1-butan-2-yloxypropan-2-one;hexane has a molecular weight of 216.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxypropan-2-one;hexane is sourced from PubChem (CID 143012153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).