methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide

C21H45NO5 — CID 157339114

IUPACmethane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide
SMILESC.C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCCCCOCC1CO1
InChIInChI=1S/C12H22O4.C7H15NO.2CH4/c1-3-10(2)12(13)15-7-5-4-6-14-8-11-9-16-11;1-5-6(2)7(9)8(3)4;;/h10-11H,3-9H2,1-2H3;6H,5H2,1-4H3;2*1H4
InChIKeyBGEOEKBZGNUBPY-UHFFFAOYSA-N
MW391.59 g/mol
LogP4.16
Rot. Bonds11

About methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide

methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide (PubChem CID 157339114) has the molecular formula C21H45NO5 and a molecular weight of 391.59 g/mol. Its IUPAC name is methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide.

Molecular Properties

Compound Namemethane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide
PubChem CID157339114
Molecular FormulaC21H45NO5
Molecular Weight391.59 g/mol
Exact Mass391.33
IUPAC Namemethane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide
SMILESC.C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCCCCOCC1CO1
InChIInChI=1S/C12H22O4.C7H15NO.2CH4/c1-3-10(2)12(13)15-7-5-4-6-14-8-11-9-16-11;1-5-6(2)7(9)8(3)4;;/h10-11H,3-9H2,1-2H3;6H,5H2,1-4H3;2*1H4
InChIKeyBGEOEKBZGNUBPY-UHFFFAOYSA-N
XLogP4.16
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
2-(9-methylundecoxymethyl)oxirane
CID 167130784
4-(oxiran-2-ylmethoxy)butyl 2-methylprop-2-enoate;3-(oxiran-2-ylmethoxy)propyl 2-methylprop-2-enoate
CID 158042491
2-(pentoxymethyl)oxirane
CID 160890113
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
2-[3-(2-methylbutoxy)propoxymethyl]oxirane
CID 167130751
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396

Frequently Asked Questions

What is the IUPAC name of methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide?
The IUPAC name of methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide (CID 157339114) is methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide.
What is the SMILES notation for methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide?
The canonical SMILES for methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide is C.C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCCCCOCC1CO1.
What is the InChIKey of methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide?
The InChIKey is BGEOEKBZGNUBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C7H15NO.2CH4/c1-3-10(2)12(13)15-7-5-4-6-14-8-11-9-16-11;1-5-6(2)7(9)8(3)4;;/h10-11H,3-9H2,1-2H3;6H,5H2,1-4H3;2*1H4.
What are the key properties of methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide?
methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide has a molecular weight of 391.59 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide is sourced from PubChem (CID 157339114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).