methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate

C16H34O7 — CID 161466636

IUPACmethane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate
SMILESC.C.COC(=O)CC(C)C(OC)OC.COC1OC(=O)CC1C
InChIInChI=1S/C8H16O4.C6H10O3.2CH4/c1-6(5-7(9)10-2)8(11-3)12-4;1-4-3-5(7)9-6(4)8-2;;/h6,8H,5H2,1-4H3;4,6H,3H2,1-2H3;2*1H4
InChIKeyWCNIHURJHUPFLW-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.62
Rot. Bonds6

About methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate

methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate (PubChem CID 161466636) has the molecular formula C16H34O7 and a molecular weight of 338.44 g/mol. Its IUPAC name is methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate.

Molecular Properties

Compound Namemethane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate
PubChem CID161466636
Molecular FormulaC16H34O7
Molecular Weight338.44 g/mol
Exact Mass338.23
IUPAC Namemethane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate
SMILESC.C.COC(=O)CC(C)C(OC)OC.COC1OC(=O)CC1C
InChIInChI=1S/C8H16O4.C6H10O3.2CH4/c1-6(5-7(9)10-2)8(11-3)12-4;1-4-3-5(7)9-6(4)8-2;;/h6,8H,5H2,1-4H3;4,6H,3H2,1-2H3;2*1H4
InChIKeyWCNIHURJHUPFLW-UHFFFAOYSA-N
XLogP2.62
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 4,4-dimethoxy-3-methylbutanoate
CID 13613637
Ethyl 4,4,4-triethoxy-3-methylbutanoate
CID 13452379
5-Methoxy-3-(trimethoxymethyl)oxolan-2-one
CID 134859340
[(2S,3S)-3-methyl-5-oxooxolan-2-yl] acetate;[(2R,3S)-3-methyl-5-oxooxolan-2-yl] acetate
CID 146020071
Butyl 4,4-dibutoxybutanoate
CID 546087
(4S)-4-(2-methoxyethoxymethoxymethyl)oxolan-2-one
CID 10878256
Ethyl 4-butoxy-4-methoxy-2-methylbutanoate
CID 10988128
5-(3-Methylbutoxy)oxolan-2-one
CID 12515051
Methyl 4,4-dimethoxy-2-methylbutanoate
CID 12809173
5-(2-Methylpropoxy)oxolan-2-one
CID 12515049
Methyl 2,5-dimethoxytetrahydrofuran-3-carboxylate
CID 12827056
5-Methoxy-3-methyloxolan-2-one
CID 13310794

Frequently Asked Questions

What is the IUPAC name of methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate?
The IUPAC name of methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate (CID 161466636) is methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate.
What is the SMILES notation for methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate?
The canonical SMILES for methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate is C.C.COC(=O)CC(C)C(OC)OC.COC1OC(=O)CC1C.
What is the InChIKey of methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate?
The InChIKey is WCNIHURJHUPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C6H10O3.2CH4/c1-6(5-7(9)10-2)8(11-3)12-4;1-4-3-5(7)9-6(4)8-2;;/h6,8H,5H2,1-4H3;4,6H,3H2,1-2H3;2*1H4.
What are the key properties of methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate?
methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate has a molecular weight of 338.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methoxy-4-methyloxolan-2-one;methyl 4,4-dimethoxy-3-methylbutanoate is sourced from PubChem (CID 161466636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).