methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate

C12H20O4 — CID 165444350

IUPACmethyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCC(C)OC2
InChIInChI=1S/C12H20O4/c1-8(2)12(10(13)14-4)11(16-12)6-5-9(3)15-7-11/h8-9H,5-7H2,1-4H3
InChIKeyMOMRUQSBZFBEEE-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.52
Rot. Bonds2

About methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate

methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 165444350) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID165444350
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCC(C)OC2
InChIInChI=1S/C12H20O4/c1-8(2)12(10(13)14-4)11(16-12)6-5-9(3)15-7-11/h8-9H,5-7H2,1-4H3
InChIKeyMOMRUQSBZFBEEE-UHFFFAOYSA-N
XLogP1.52
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.52
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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Related Compounds

methyl 6-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79297870
methyl 2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 79297979
methyl 5-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298643
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298854
methyl 5-ethyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79299393
methyl 7-methyl-2-propan-2-yl-1,6-dioxaspiro[2.4]heptane-2-carboxylate
CID 82717879
methyl 7-bromo-2'-propan-2-ylspiro[2,4-dihydro-1H-naphthalene-3,3'-oxirane]-2'-carboxylate
CID 79298958
6-methyl-3-(propan-2-ylamino)oxane-3-carboxamide
CID 164655659
methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
CID 79298955
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl 3-methyl-2-propan-2-yl-3-propyloxirane-2-carboxylate
CID 79298434
methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
CID 162342607

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate (CID 165444350) is methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate is COC(=O)C1(C(C)C)OC12CCC(C)OC2.
What is the InChIKey of methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is MOMRUQSBZFBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)12(10(13)14-4)11(16-12)6-5-9(3)15-7-11/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate?
methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-propan-2-yl-1,7-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 165444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).