1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one

C15H22O2 — CID 14165715

IUPAC1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1C2C(=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3
InChIKeyYRJUYCPYOZTNDX-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.03
Rot. Bonds1

About 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one

1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one (PubChem CID 14165715) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one.

Molecular Properties

Compound Name1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
PubChem CID14165715
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1C2C(=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3
InChIKeyYRJUYCPYOZTNDX-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The IUPAC name of 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one (CID 14165715) is 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one.
What is the SMILES notation for 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The canonical SMILES for 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one is C=C1C2C(=O)OCC3C2C(C(C)C)CCC13C.
What is the InChIKey of 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The InChIKey is YRJUYCPYOZTNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-13H,3,5-7H2,1-2,4H3.
What are the key properties of 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one is sourced from PubChem (CID 14165715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).