(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate

C14H25NO6 — CID 167436986

IUPAC(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCNC(=O)OCOC(=O)C(C)C
InChIInChI=1S/C14H25NO6/c1-10(2)6-5-7-12(16)19-8-15-14(18)21-9-20-13(17)11(3)4/h10-11H,5-9H2,1-4H3,(H,15,18)
InChIKeyLXWWYABJKMACEK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.20
Rot. Bonds9

About (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate

(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate (PubChem CID 167436986) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate.

Molecular Properties

Compound Name(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate
PubChem CID167436986
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCNC(=O)OCOC(=O)C(C)C
InChIInChI=1S/C14H25NO6/c1-10(2)6-5-7-12(16)19-8-15-14(18)21-9-20-13(17)11(3)4/h10-11H,5-9H2,1-4H3,(H,15,18)
InChIKeyLXWWYABJKMACEK-UHFFFAOYSA-N
XLogP2.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
CID 68993286
amino 5-methylhexanoate
CID 18970778
3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid
CID 87762387
bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate?
The IUPAC name of (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate (CID 167436986) is (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate.
What is the SMILES notation for (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate?
The canonical SMILES for (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate is CC(C)CCCC(=O)OCNC(=O)OCOC(=O)C(C)C.
What is the InChIKey of (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate?
The InChIKey is LXWWYABJKMACEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-10(2)6-5-7-12(16)19-8-15-14(18)21-9-20-13(17)11(3)4/h10-11H,5-9H2,1-4H3,(H,15,18).
What are the key properties of (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate?
(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate has a molecular weight of 303.36 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate is sourced from PubChem (CID 167436986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).