methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate

C14H26O4 — CID 143946985

IUPACmethyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate
SMILESCCCCC(O)C(C)(C)CCC1OC1C(=O)OC
InChIInChI=1S/C14H26O4/c1-5-6-7-11(15)14(2,3)9-8-10-12(18-10)13(16)17-4/h10-12,15H,5-9H2,1-4H3
InChIKeyPQDOTLAGBQEFPG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate

methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate (PubChem CID 143946985) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate
PubChem CID143946985
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate
SMILESCCCCC(O)C(C)(C)CCC1OC1C(=O)OC
InChIInChI=1S/C14H26O4/c1-5-6-7-11(15)14(2,3)9-8-10-12(18-10)13(16)17-4/h10-12,15H,5-9H2,1-4H3
InChIKeyPQDOTLAGBQEFPG-UHFFFAOYSA-N
XLogP2.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
2,2-dimethylheptane-1,3-diol
CID 57266054
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
methyl (2S,3R)-3-(cyclohexylmethyl)oxirane-2-carboxylate
CID 11095595
methyl (2S,3S)-3-tributylstannyloxirane-2-carboxylate
CID 15363581
4-[3-[(Z)-dodec-2-enoyl]oxiran-2-yl]-2,2-dimethylbutanoic acid
CID 156679767
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate (CID 143946985) is methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate is CCCCC(O)C(C)(C)CCC1OC1C(=O)OC.
What is the InChIKey of methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate?
The InChIKey is PQDOTLAGBQEFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-6-7-11(15)14(2,3)9-8-10-12(18-10)13(16)17-4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate?
methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate is sourced from PubChem (CID 143946985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).