1-butoxybutane;propan-2-one

C11H24O2 — CID 18424800

IUPAC1-butoxybutane;propan-2-one
SMILESCC(C)=O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O/c1-3-5-7-9-8-6-4-2;1-3(2)4/h3-8H2,1-2H3;1-2H3
InChIKeyCEEWBIBFSFRNAB-UHFFFAOYSA-N
MW188.31 g/mol
LogP3.20
Rot. Bonds6

About 1-butoxybutane;propan-2-one

1-butoxybutane;propan-2-one (PubChem CID 18424800) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1-butoxybutane;propan-2-one.

Molecular Properties

Compound Name1-butoxybutane;propan-2-one
PubChem CID18424800
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name1-butoxybutane;propan-2-one
SMILESCC(C)=O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O/c1-3-5-7-9-8-6-4-2;1-3(2)4/h3-8H2,1-2H3;1-2H3
InChIKeyCEEWBIBFSFRNAB-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 53.20
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

acetic acid;1-butoxybutane
CID 22256220
acetic acid;3-butoxypropan-1-ol
CID 71441465
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
11-butoxyundecan-2-one
CID 175547866
2-(2-butoxyethoxy)ethyl acetate;methane
CID 87739734
2-butoxyethyl acetate;silver
CID 87311971
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
3-butoxypropyl butyl carbonate
CID 87247588
2-butoxyethyl acetate;2-propoxyethyl acetate
CID 88726109

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;propan-2-one?
The IUPAC name of 1-butoxybutane;propan-2-one (CID 18424800) is 1-butoxybutane;propan-2-one.
What is the SMILES notation for 1-butoxybutane;propan-2-one?
The canonical SMILES for 1-butoxybutane;propan-2-one is CC(C)=O.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;propan-2-one?
The InChIKey is CEEWBIBFSFRNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6O/c1-3-5-7-9-8-6-4-2;1-3(2)4/h3-8H2,1-2H3;1-2H3.
What are the key properties of 1-butoxybutane;propan-2-one?
1-butoxybutane;propan-2-one has a molecular weight of 188.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;propan-2-one is sourced from PubChem (CID 18424800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).