[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate

C18H25NO6 — CID 68993286

IUPAC[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
SMILESCC(C)CCCC(=O)OCNC(=O)O[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-13(2)8-7-11-16(20)23-12-19-18(22)25-14(3)24-17(21)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyIPCAYSVUVZYVMO-AWEZNQCLSA-N
MW351.40 g/mol
LogP3.24
Rot. Bonds9

About [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate

[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate (PubChem CID 68993286) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
PubChem CID68993286
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate
SMILESCC(C)CCCC(=O)OCNC(=O)O[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-13(2)8-7-11-16(20)23-12-19-18(22)25-14(3)24-17(21)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyIPCAYSVUVZYVMO-AWEZNQCLSA-N
XLogP3.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.24
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

sodium 3-(1-benzoyloxyethoxycarbonylamino)propane-1-sulfinate
CID 140649451
calcium bis((3S)-3-[[[(1S)-1-benzoyloxyethoxy]carbonylamino]methyl]-5-methylhexanoate)
CID 66864521
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
14-methylpentadecyl benzoate
CID 141181298
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
[5-methoxy-1-(3-methyloxiran-2-yl)-5-oxopentyl] benzoate
CID 131861897
benzyl 5-hydroxyhexanoate
CID 86132450

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate?
The IUPAC name of [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate (CID 68993286) is [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate.
What is the SMILES notation for [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate?
The canonical SMILES for [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate is CC(C)CCCC(=O)OCNC(=O)O[C@@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate?
The InChIKey is IPCAYSVUVZYVMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO6/c1-13(2)8-7-11-16(20)23-12-19-18(22)25-14(3)24-17(21)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate?
[(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate has a molecular weight of 351.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-methylhexanoyloxymethylcarbamoyloxy)ethyl] benzoate is sourced from PubChem (CID 68993286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).