butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol

C30H64O8 — CID 123681777

IUPACbutan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol
SMILESCCC(C)COCCOCCO.CCC(C)O.CCC(C)OC(C)=O.CCCCC1OC(C)CC(CC)O1
InChIInChI=1S/C11H22O2.C9H20O3.C6H12O2.C4H10O/c1-4-6-7-11-12-9(3)8-10(5-2)13-11;1-3-9(2)8-12-7-6-11-5-4-10;1-4-5(2)8-6(3)7;1-3-4(2)5/h9-11H,4-8H2,1-3H3;9-10H,3-8H2,1-2H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyFALHSPAYTNPDHV-UHFFFAOYSA-N
MW552.83 g/mol
LogP6.29
Rot. Bonds15

About butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol

butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol (PubChem CID 123681777) has the molecular formula C30H64O8 and a molecular weight of 552.83 g/mol. Its IUPAC name is butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol.

Molecular Properties

Compound Namebutan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol
PubChem CID123681777
Molecular FormulaC30H64O8
Molecular Weight552.83 g/mol
Exact Mass552.46
IUPAC Namebutan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol
SMILESCCC(C)COCCOCCO.CCC(C)O.CCC(C)OC(C)=O.CCCCC1OC(C)CC(CC)O1
InChIInChI=1S/C11H22O2.C9H20O3.C6H12O2.C4H10O/c1-4-6-7-11-12-9(3)8-10(5-2)13-11;1-3-9(2)8-12-7-6-11-5-4-10;1-4-5(2)8-6(3)7;1-3-4(2)5/h9-11H,4-8H2,1-3H3;9-10H,3-8H2,1-2H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyFALHSPAYTNPDHV-UHFFFAOYSA-N
XLogP6.29
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol?
The IUPAC name of butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol (CID 123681777) is butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol.
What is the SMILES notation for butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol?
The canonical SMILES for butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol is CCC(C)COCCOCCO.CCC(C)O.CCC(C)OC(C)=O.CCCCC1OC(C)CC(CC)O1.
What is the InChIKey of butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol?
The InChIKey is FALHSPAYTNPDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C9H20O3.C6H12O2.C4H10O/c1-4-6-7-11-12-9(3)8-10(5-2)13-11;1-3-9(2)8-12-7-6-11-5-4-10;1-4-5(2)8-6(3)7;1-3-4(2)5/h9-11H,4-8H2,1-3H3;9-10H,3-8H2,1-2H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol?
butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol has a molecular weight of 552.83 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-yl acetate;2-butyl-4-ethyl-6-methyl-1,3-dioxane;2-[2-(2-methylbutoxy)ethoxy]ethanol is sourced from PubChem (CID 123681777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).