butan-2-one;ethanol;hexane

C12H28O2 — CID 175151987

IUPACbutan-2-one;ethanol;hexane
SMILESCCC(C)=O.CCCCCC.CCO
InChIInChI=1S/C6H14.C4H8O.C2H6O/c1-3-5-6-4-2;1-3-4(2)5;1-2-3/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyMODJNGPEHZHLKH-UHFFFAOYSA-N
MW204.35 g/mol
LogP3.57
Rot. Bonds4

About butan-2-one;ethanol;hexane

butan-2-one;ethanol;hexane (PubChem CID 175151987) has the molecular formula C12H28O2 and a molecular weight of 204.35 g/mol. Its IUPAC name is butan-2-one;ethanol;hexane.

Molecular Properties

Compound Namebutan-2-one;ethanol;hexane
PubChem CID175151987
Molecular FormulaC12H28O2
Molecular Weight204.35 g/mol
Exact Mass204.21
IUPAC Namebutan-2-one;ethanol;hexane
SMILESCCC(C)=O.CCCCCC.CCO
InChIInChI=1S/C6H14.C4H8O.C2H6O/c1-3-5-6-4-2;1-3-4(2)5;1-2-3/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3
InChIKeyMODJNGPEHZHLKH-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butane-2,3-dione;butan-2-one
CID 158086231
hexane;methanol;propan-2-one
CID 174562588
ethanol;bis(heptane);bis(hexane)
CID 173110983
butane;ethanol;hexane
CID 174644566
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
ethanol;hexadecane
CID 21185421
butan-2-one;1-butoxybutane;ethane-1,2-diol
CID 174957040
butan-2-one;N-butylbutan-1-amine
CID 161180085
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
tricosan-2-one
CID 529806

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethanol;hexane?
The IUPAC name of butan-2-one;ethanol;hexane (CID 175151987) is butan-2-one;ethanol;hexane.
What is the SMILES notation for butan-2-one;ethanol;hexane?
The canonical SMILES for butan-2-one;ethanol;hexane is CCC(C)=O.CCCCCC.CCO.
What is the InChIKey of butan-2-one;ethanol;hexane?
The InChIKey is MODJNGPEHZHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O.C2H6O/c1-3-5-6-4-2;1-3-4(2)5;1-2-3/h3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3.
What are the key properties of butan-2-one;ethanol;hexane?
butan-2-one;ethanol;hexane has a molecular weight of 204.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethanol;hexane is sourced from PubChem (CID 175151987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).