butyl acetate;ethoxyethane;2-methylpentane-2,4-diol

C16H36O5 — CID 166791403

IUPACbutyl acetate;ethoxyethane;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.CCCCOC(C)=O.CCOCC
InChIInChI=1S/C6H14O2.C6H12O2.C4H10O/c1-5(7)4-6(2,3)8;1-3-4-5-8-6(2)7;1-3-5-4-2/h5,7-8H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyQGVIKOIEDSQEGV-UHFFFAOYSA-N
MW308.46 g/mol
LogP2.92
Rot. Bonds7

About butyl acetate;ethoxyethane;2-methylpentane-2,4-diol

butyl acetate;ethoxyethane;2-methylpentane-2,4-diol (PubChem CID 166791403) has the molecular formula C16H36O5 and a molecular weight of 308.46 g/mol. Its IUPAC name is butyl acetate;ethoxyethane;2-methylpentane-2,4-diol.

Molecular Properties

Compound Namebutyl acetate;ethoxyethane;2-methylpentane-2,4-diol
PubChem CID166791403
Molecular FormulaC16H36O5
Molecular Weight308.46 g/mol
Exact Mass308.26
IUPAC Namebutyl acetate;ethoxyethane;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.CCCCOC(C)=O.CCOCC
InChIInChI=1S/C6H14O2.C6H12O2.C4H10O/c1-5(7)4-6(2,3)8;1-3-4-5-8-6(2)7;1-3-5-4-2/h5,7-8H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyQGVIKOIEDSQEGV-UHFFFAOYSA-N
XLogP2.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butoxybutane;2-methylpentane-2,4-diol
CID 19966802
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902
butyl acetate;ethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87066406
CID 87429945
CID 87429945
CID 159701402
CID 159701402
CID 159328585
CID 159328585
butyl acetate;2-ethoxyethanol
CID 87069038
butyl acetate;2-methylpropan-1-ol
CID 118093159
acetic acid;butyl acetate
CID 158450873
butyl acetate;ethane-1,2-diol;ethoxyethane;prop-1-ene
CID 173003684
dodecyl acetate;ethane-1,2-diol;ethanol;ethoxyethane
CID 173341156
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872

Frequently Asked Questions

What is the IUPAC name of butyl acetate;ethoxyethane;2-methylpentane-2,4-diol?
The IUPAC name of butyl acetate;ethoxyethane;2-methylpentane-2,4-diol (CID 166791403) is butyl acetate;ethoxyethane;2-methylpentane-2,4-diol.
What is the SMILES notation for butyl acetate;ethoxyethane;2-methylpentane-2,4-diol?
The canonical SMILES for butyl acetate;ethoxyethane;2-methylpentane-2,4-diol is CC(O)CC(C)(C)O.CCCCOC(C)=O.CCOCC.
What is the InChIKey of butyl acetate;ethoxyethane;2-methylpentane-2,4-diol?
The InChIKey is QGVIKOIEDSQEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C6H12O2.C4H10O/c1-5(7)4-6(2,3)8;1-3-4-5-8-6(2)7;1-3-5-4-2/h5,7-8H,4H2,1-3H3;3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butyl acetate;ethoxyethane;2-methylpentane-2,4-diol?
butyl acetate;ethoxyethane;2-methylpentane-2,4-diol has a molecular weight of 308.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;ethoxyethane;2-methylpentane-2,4-diol is sourced from PubChem (CID 166791403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).