methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one

C38H88O9 — CID 158594071

IUPACmethane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one
SMILESC.CC(=O)C(C)C.CC(=O)COC(C)C.CCC(O)COC(C)C.CCCCOC(C)C.COC(C)C.COC(C)C.COC(C)C
InChIInChI=1S/C7H16O2.C7H16O.C6H12O2.C5H10O.3C4H10O.CH4/c1-4-7(8)5-9-6(2)3;1-4-5-6-8-7(2)3;1-5(2)8-4-6(3)7;1-4(2)5(3)6;3*1-4(2)5-3;/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3;1H4
InChIKeyHUUMFZLREOBHFM-UHFFFAOYSA-N
MW689.11 g/mol
LogP9.39
Rot. Bonds15

About methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one

methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one (PubChem CID 158594071) has the molecular formula C38H88O9 and a molecular weight of 689.11 g/mol. Its IUPAC name is methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one.

Molecular Properties

Compound Namemethane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one
PubChem CID158594071
Molecular FormulaC38H88O9
Molecular Weight689.11 g/mol
Exact Mass688.64
IUPAC Namemethane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one
SMILESC.CC(=O)C(C)C.CC(=O)COC(C)C.CCC(O)COC(C)C.CCCCOC(C)C.COC(C)C.COC(C)C.COC(C)C
InChIInChI=1S/C7H16O2.C7H16O.C6H12O2.C5H10O.3C4H10O.CH4/c1-4-7(8)5-9-6(2)3;1-4-5-6-8-7(2)3;1-5(2)8-4-6(3)7;1-4(2)5(3)6;3*1-4(2)5-3;/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3;1H4
InChIKeyHUUMFZLREOBHFM-UHFFFAOYSA-N
XLogP9.39
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.11
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one?
The IUPAC name of methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one (CID 158594071) is methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one.
What is the SMILES notation for methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one?
The canonical SMILES for methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one is C.CC(=O)C(C)C.CC(=O)COC(C)C.CCC(O)COC(C)C.CCCCOC(C)C.COC(C)C.COC(C)C.COC(C)C.
What is the InChIKey of methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one?
The InChIKey is HUUMFZLREOBHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C7H16O.C6H12O2.C5H10O.3C4H10O.CH4/c1-4-7(8)5-9-6(2)3;1-4-5-6-8-7(2)3;1-5(2)8-4-6(3)7;1-4(2)5(3)6;3*1-4(2)5-3;/h6-8H,4-5H2,1-3H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4H,1-3H3;3*4H,1-3H3;1H4.
What are the key properties of methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one?
methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one has a molecular weight of 689.11 g/mol, XLogP of 9.39, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tris(2-methoxypropane);3-methylbutan-2-one;1-propan-2-yloxybutane;1-propan-2-yloxybutan-2-ol;1-propan-2-yloxypropan-2-one is sourced from PubChem (CID 158594071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).