methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate

C16H28O4 — CID 91415497

IUPACmethyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate
SMILESCCC(C)CC1COC(CC2OC2C(=O)OC)C1(C)C
InChIInChI=1S/C16H28O4/c1-6-10(2)7-11-9-19-13(16(11,3)4)8-12-14(20-12)15(17)18-5/h10-14H,6-9H2,1-5H3
InChIKeyXHXMPTWZRIRZQM-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate

methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate (PubChem CID 91415497) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate
PubChem CID91415497
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate
SMILESCCC(C)CC1COC(CC2OC2C(=O)OC)C1(C)C
InChIInChI=1S/C16H28O4/c1-6-10(2)7-11-9-19-13(16(11,3)4)8-12-14(20-12)15(17)18-5/h10-14H,6-9H2,1-5H3
InChIKeyXHXMPTWZRIRZQM-UHFFFAOYSA-N
XLogP2.79
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate (CID 91415497) is methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate is CCC(C)CC1COC(CC2OC2C(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate?
The InChIKey is XHXMPTWZRIRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-10(2)7-11-9-19-13(16(11,3)4)8-12-14(20-12)15(17)18-5/h10-14H,6-9H2,1-5H3.
What are the key properties of methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate?
methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate is sourced from PubChem (CID 91415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).