methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate

C19H44N2O8 — CID 157299091

IUPACmethane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate
SMILESC.C.CCCC(=O)OC.CCCCC(=O)OC.CNC(=O)OC.CNC(=O)OC
InChIInChI=1S/C6H12O2.C5H10O2.2C3H7NO2.2CH4/c1-3-4-5-6(7)8-2;1-3-4-5(6)7-2;2*1-4-3(5)6-2;;/h3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3,(H,4,5);2*1H4
InChIKeyBBRKLYKCNKBDLX-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.53
Rot. Bonds5

About methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate

methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate (PubChem CID 157299091) has the molecular formula C19H44N2O8 and a molecular weight of 428.57 g/mol. Its IUPAC name is methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate.

Molecular Properties

Compound Namemethane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate
PubChem CID157299091
Molecular FormulaC19H44N2O8
Molecular Weight428.57 g/mol
Exact Mass428.31
IUPAC Namemethane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate
SMILESC.C.CCCC(=O)OC.CCCCC(=O)OC.CNC(=O)OC.CNC(=O)OC
InChIInChI=1S/C6H12O2.C5H10O2.2C3H7NO2.2CH4/c1-3-4-5-6(7)8-2;1-3-4-5(6)7-2;2*1-4-3(5)6-2;;/h3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3,(H,4,5);2*1H4
InChIKeyBBRKLYKCNKBDLX-UHFFFAOYSA-N
XLogP3.53
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;methyl pentanoate
CID 88709772
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl tetradecanoate
CID 89052795
CID 171374935
CID 171374935
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate?
The IUPAC name of methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate (CID 157299091) is methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate.
What is the SMILES notation for methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate?
The canonical SMILES for methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate is C.C.CCCC(=O)OC.CCCCC(=O)OC.CNC(=O)OC.CNC(=O)OC.
What is the InChIKey of methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate?
The InChIKey is BBRKLYKCNKBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H10O2.2C3H7NO2.2CH4/c1-3-4-5-6(7)8-2;1-3-4-5(6)7-2;2*1-4-3(5)6-2;;/h3-5H2,1-2H3;3-4H2,1-2H3;2*1-2H3,(H,4,5);2*1H4.
What are the key properties of methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate?
methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate has a molecular weight of 428.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl butanoate;bis(methyl N-methylcarbamate);methyl pentanoate is sourced from PubChem (CID 157299091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).