2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate

C25H55NO5 — CID 157113031

IUPAC2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate
SMILESCC(C)(C)C.CCC.CCCC(=O)NC.CCCC(=O)OC.CCCOC(=O)CCC
InChIInChI=1S/C7H14O2.C5H11NO.C5H10O2.C5H12.C3H8/c1-3-5-7(8)9-6-4-2;1-3-4-5(7)6-2;1-3-4-5(6)7-2;1-5(2,3)4;1-3-2/h3-6H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;1-4H3;3H2,1-2H3
InChIKeyAHBLIQLYLGVILZ-UHFFFAOYSA-N
MW449.72 g/mol
LogP6.70
Rot. Bonds8

About 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate

2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate (PubChem CID 157113031) has the molecular formula C25H55NO5 and a molecular weight of 449.72 g/mol. Its IUPAC name is 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate.

Molecular Properties

Compound Name2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate
PubChem CID157113031
Molecular FormulaC25H55NO5
Molecular Weight449.72 g/mol
Exact Mass449.41
IUPAC Name2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate
SMILESCC(C)(C)C.CCC.CCCC(=O)NC.CCCC(=O)OC.CCCOC(=O)CCC
InChIInChI=1S/C7H14O2.C5H11NO.C5H10O2.C5H12.C3H8/c1-3-5-7(8)9-6-4-2;1-3-4-5(7)6-2;1-3-4-5(6)7-2;1-5(2,3)4;1-3-2/h3-6H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;1-4H3;3H2,1-2H3
InChIKeyAHBLIQLYLGVILZ-UHFFFAOYSA-N
XLogP6.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methane;propyl butanoate
CID 157187060
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
2-methoxyethyl 4-(methylamino)-4-oxobutanoate
CID 159443764
N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
CID 171374935
CID 171374935
2-butanoyloxyethyl butanoate;methane
CID 161018761
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
propyl butanoate;tridecane-1,13-diol
CID 175114899
3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate
CID 166116621

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate?
The IUPAC name of 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate (CID 157113031) is 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate.
What is the SMILES notation for 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate?
The canonical SMILES for 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate is CC(C)(C)C.CCC.CCCC(=O)NC.CCCC(=O)OC.CCCOC(=O)CCC.
What is the InChIKey of 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate?
The InChIKey is AHBLIQLYLGVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C5H11NO.C5H10O2.C5H12.C3H8/c1-3-5-7(8)9-6-4-2;1-3-4-5(7)6-2;1-3-4-5(6)7-2;1-5(2,3)4;1-3-2/h3-6H2,1-2H3;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;1-4H3;3H2,1-2H3.
What are the key properties of 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate?
2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate has a molecular weight of 449.72 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;N-methylbutanamide;methyl butanoate;propane;propyl butanoate is sourced from PubChem (CID 157113031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).