methyl 6-(oxiran-2-yl)hexanoate

C9H16O3 — CID 71401806

IUPACmethyl 6-(oxiran-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1CO1
InChIInChI=1S/C9H16O3/c1-11-9(10)6-4-2-3-5-8-7-12-8/h8H,2-7H2,1H3
InChIKeyUPFHNPWNFWBLGL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds6

About methyl 6-(oxiran-2-yl)hexanoate

methyl 6-(oxiran-2-yl)hexanoate (PubChem CID 71401806) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 6-(oxiran-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(oxiran-2-yl)hexanoate
PubChem CID71401806
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 6-(oxiran-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1CO1
InChIInChI=1S/C9H16O3/c1-11-9(10)6-4-2-3-5-8-7-12-8/h8H,2-7H2,1H3
InChIKeyUPFHNPWNFWBLGL-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 18-(oxiran-2-yl)octadeca-5,14-diynoate
CID 130408158
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
dimethyl tricosanedioate
CID 12632762
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
CID 15103364
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438

Frequently Asked Questions

What is the IUPAC name of methyl 6-(oxiran-2-yl)hexanoate?
The IUPAC name of methyl 6-(oxiran-2-yl)hexanoate (CID 71401806) is methyl 6-(oxiran-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(oxiran-2-yl)hexanoate?
The canonical SMILES for methyl 6-(oxiran-2-yl)hexanoate is COC(=O)CCCCCC1CO1.
What is the InChIKey of methyl 6-(oxiran-2-yl)hexanoate?
The InChIKey is UPFHNPWNFWBLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-11-9(10)6-4-2-3-5-8-7-12-8/h8H,2-7H2,1H3.
What are the key properties of methyl 6-(oxiran-2-yl)hexanoate?
methyl 6-(oxiran-2-yl)hexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(oxiran-2-yl)hexanoate is sourced from PubChem (CID 71401806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).