[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate

C17H30O8 — CID 20793495

IUPAC[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate
SMILESC=COCOCC(COC(=O)C(C)(C)CC)OCOCCC(=O)OC
InChIInChI=1S/C17H30O8/c1-6-17(3,4)16(19)24-11-14(10-23-12-21-7-2)25-13-22-9-8-15(18)20-5/h7,14H,2,6,8-13H2,1,3-5H3
InChIKeyGOVHIYWKXRGCSJ-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.02
Rot. Bonds15

About [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate

[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 20793495) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate
PubChem CID20793495
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate
SMILESC=COCOCC(COC(=O)C(C)(C)CC)OCOCCC(=O)OC
InChIInChI=1S/C17H30O8/c1-6-17(3,4)16(19)24-11-14(10-23-12-21-7-2)25-13-22-9-8-15(18)20-5/h7,14H,2,6,8-13H2,1,3-5H3
InChIKeyGOVHIYWKXRGCSJ-UHFFFAOYSA-N
XLogP2.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)butyl 2,2-dimethylbutanoate
CID 162454151
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-(ethenoxymethoxy)ethyl 3-(2-propanoyloxyethoxymethoxy)propanoate
CID 20770081
2-[(2,2-dimethylbutanoylamino)methyl]-3-(ethenoxymethoxy)propanoic acid
CID 20793430
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
3-[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxymethoxy]propanoic acid
CID 20793476
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-(2-methoxybutoxy)ethyl 2,2-dimethylbutanoate
CID 177277329
2,3-bis(3-triethoxysilylpropoxy)propyl 2,2-dimethylbutanoate
CID 58695535
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
2-methylpropoxymethyl 2,2-dimethylbutanoate
CID 59445769
methyl 2-[[3-[2-(ethenoxymethoxy)ethoxy]-3-oxopropoxy]methoxymethyl]prop-2-enoate
CID 20770137

Frequently Asked Questions

What is the IUPAC name of [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate (CID 20793495) is [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate is C=COCOCC(COC(=O)C(C)(C)CC)OCOCCC(=O)OC.
What is the InChIKey of [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is GOVHIYWKXRGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O8/c1-6-17(3,4)16(19)24-11-14(10-23-12-21-7-2)25-13-22-9-8-15(18)20-5/h7,14H,2,6,8-13H2,1,3-5H3.
What are the key properties of [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate?
[3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 362.42 g/mol, XLogP of 2.02, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethenoxymethoxy)-2-[(3-methoxy-3-oxopropoxy)methoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 20793495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).