bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide

C33H72N2O13 — CID 162073113

IUPACbis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide
SMILESC.C.C.C.C.C.CC(=O)CCCOCCNC(C)=O.CC(=O)CCNC(C)=O.CC(=O)OCCOC(C)=O.CC(=O)OCCOC(C)=O
InChIInChI=1S/C9H17NO3.C6H11NO2.2C6H10O4.6CH4/c1-8(11)4-3-6-13-7-5-10-9(2)12;1-5(8)3-4-7-6(2)9;2*1-5(7)9-3-4-10-6(2)8;;;;;;/h3-7H2,1-2H3,(H,10,12);3-4H2,1-2H3,(H,7,9);2*3-4H2,1-2H3;6*1H4
InChIKeyZBIVQYWCTRMPSR-UHFFFAOYSA-N
MW704.94 g/mol
LogP4.65
Rot. Bonds16

About bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide

bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide (PubChem CID 162073113) has the molecular formula C33H72N2O13 and a molecular weight of 704.94 g/mol. Its IUPAC name is bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide.

Molecular Properties

Compound Namebis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide
PubChem CID162073113
Molecular FormulaC33H72N2O13
Molecular Weight704.94 g/mol
Exact Mass704.50
IUPAC Namebis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide
SMILESC.C.C.C.C.C.CC(=O)CCCOCCNC(C)=O.CC(=O)CCNC(C)=O.CC(=O)OCCOC(C)=O.CC(=O)OCCOC(C)=O
InChIInChI=1S/C9H17NO3.C6H11NO2.2C6H10O4.6CH4/c1-8(11)4-3-6-13-7-5-10-9(2)12;1-5(8)3-4-7-6(2)9;2*1-5(7)9-3-4-10-6(2)8;;;;;;/h3-7H2,1-2H3,(H,10,12);3-4H2,1-2H3,(H,7,9);2*3-4H2,1-2H3;6*1H4
InChIKeyZBIVQYWCTRMPSR-UHFFFAOYSA-N
XLogP4.65
TPSA206.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
butan-2-one;ethane;hexan-2-one;methane;N-methylacetamide;N-(2-propoxyethyl)acetamide;5-propoxypentan-2-one;N-propylacetamide
CID 161327625
methyl 3-oxo-3-[2-(4-oxopentoxy)ethylamino]propanoate
CID 58159450
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-6-oxoheptanamide
CID 142462796
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-N-[2-(4-oxopentoxy)ethyl]propanamide
CID 174152105
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanamide
CID 176714971
N-[2-(2-butoxyethoxy)ethyl]acetamide;ethane
CID 163393772
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
N-[2-(4-methylpentoxy)ethyl]acetamide
CID 138727622
N-[2-(2-oxopropoxy)ethyl]acetamide
CID 144871697
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59584462
2-(3-oxobutoxy)ethylurea
CID 176664573

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide?
The IUPAC name of bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide (CID 162073113) is bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide.
What is the SMILES notation for bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide?
The canonical SMILES for bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide is C.C.C.C.C.C.CC(=O)CCCOCCNC(C)=O.CC(=O)CCNC(C)=O.CC(=O)OCCOC(C)=O.CC(=O)OCCOC(C)=O.
What is the InChIKey of bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide?
The InChIKey is ZBIVQYWCTRMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C6H11NO2.2C6H10O4.6CH4/c1-8(11)4-3-6-13-7-5-10-9(2)12;1-5(8)3-4-7-6(2)9;2*1-5(7)9-3-4-10-6(2)8;;;;;;/h3-7H2,1-2H3,(H,10,12);3-4H2,1-2H3,(H,7,9);2*3-4H2,1-2H3;6*1H4.
What are the key properties of bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide?
bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide has a molecular weight of 704.94 g/mol, XLogP of 4.65, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxyethyl acetate);methane;N-(3-oxobutyl)acetamide;N-[2-(4-oxopentoxy)ethyl]acetamide is sourced from PubChem (CID 162073113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).