methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate

C12H18O4 — CID 11790898

IUPACmethyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)CCCC12OCCO2
InChIInChI=1S/C12H18O4/c1-11(7-4-10(13)14-2)5-3-6-12(11)15-8-9-16-12/h4,7H,3,5-6,8-9H2,1-2H3/b7-4+/t11-/m1/s1
InChIKeyLMAGIGDERCDCEM-TZOMUSMUSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds2

About methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate

methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate (PubChem CID 11790898) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate
PubChem CID11790898
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)CCCC12OCCO2
InChIInChI=1S/C12H18O4/c1-11(7-4-10(13)14-2)5-3-6-12(11)15-8-9-16-12/h4,7H,3,5-6,8-9H2,1-2H3/b7-4+/t11-/m1/s1
InChIKeyLMAGIGDERCDCEM-TZOMUSMUSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate (CID 11790898) is methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate is COC(=O)/C=C/[C@@]1(C)CCCC12OCCO2.
What is the InChIKey of methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate?
The InChIKey is LMAGIGDERCDCEM-TZOMUSMUSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(7-4-10(13)14-2)5-3-6-12(11)15-8-9-16-12/h4,7H,3,5-6,8-9H2,1-2H3/b7-4+/t11-/m1/s1.
What are the key properties of methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate?
methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(9R)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-enoate is sourced from PubChem (CID 11790898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).