butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol

C36H82O12 — CID 160912581

IUPACbutan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol
SMILESCCC(CO)OC.CCC(O)COC.CCCCO.CCOC(CC)C(C)=O.CCOCC(C)C(C)=O.CCOCC(CC)OC.CO
InChIInChI=1S/C7H14O2.C7H16O2.C7H14O2.2C5H12O2.C4H10O.CH4O/c1-4-9-5-6(2)7(3)8;1-4-7(8-3)6-9-5-2;1-4-7(6(3)8)9-5-2;1-3-5(6)4-7-2;1-3-5(4-6)7-2;1-2-3-4-5;1-2/h6H,4-5H2,1-3H3;7H,4-6H2,1-3H3;7H,4-5H2,1-3H3;2*5-6H,3-4H2,1-2H3;5H,2-4H2,1H3;2H,1H3
InChIKeySQZFMSLOCCXGRU-UHFFFAOYSA-N
MW707.04 g/mol
LogP5.28
Rot. Bonds21

About butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol

butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol (PubChem CID 160912581) has the molecular formula C36H82O12 and a molecular weight of 707.04 g/mol. Its IUPAC name is butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol.

Molecular Properties

Compound Namebutan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol
PubChem CID160912581
Molecular FormulaC36H82O12
Molecular Weight707.04 g/mol
Exact Mass706.58
IUPAC Namebutan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol
SMILESCCC(CO)OC.CCC(O)COC.CCCCO.CCOC(CC)C(C)=O.CCOCC(C)C(C)=O.CCOCC(CC)OC.CO
InChIInChI=1S/C7H14O2.C7H16O2.C7H14O2.2C5H12O2.C4H10O.CH4O/c1-4-9-5-6(2)7(3)8;1-4-7(8-3)6-9-5-2;1-4-7(6(3)8)9-5-2;1-3-5(6)4-7-2;1-3-5(4-6)7-2;1-2-3-4-5;1-2/h6H,4-5H2,1-3H3;7H,4-6H2,1-3H3;7H,4-5H2,1-3H3;2*5-6H,3-4H2,1-2H3;5H,2-4H2,1H3;2H,1H3
InChIKeySQZFMSLOCCXGRU-UHFFFAOYSA-N
XLogP5.28
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.04
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol?
The IUPAC name of butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol (CID 160912581) is butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol.
What is the SMILES notation for butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol?
The canonical SMILES for butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol is CCC(CO)OC.CCC(O)COC.CCCCO.CCOC(CC)C(C)=O.CCOCC(C)C(C)=O.CCOCC(CC)OC.CO.
What is the InChIKey of butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol?
The InChIKey is SQZFMSLOCCXGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H16O2.C7H14O2.2C5H12O2.C4H10O.CH4O/c1-4-9-5-6(2)7(3)8;1-4-7(8-3)6-9-5-2;1-4-7(6(3)8)9-5-2;1-3-5(6)4-7-2;1-3-5(4-6)7-2;1-2-3-4-5;1-2/h6H,4-5H2,1-3H3;7H,4-6H2,1-3H3;7H,4-5H2,1-3H3;2*5-6H,3-4H2,1-2H3;5H,2-4H2,1H3;2H,1H3.
What are the key properties of butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol?
butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol has a molecular weight of 707.04 g/mol, XLogP of 5.28, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;1-ethoxy-2-methoxybutane;4-ethoxy-3-methylbutan-2-one;3-ethoxypentan-2-one;methanol;1-methoxybutan-2-ol;2-methoxybutan-1-ol is sourced from PubChem (CID 160912581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).