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

C17H26O3 — CID 12832902

IUPAC(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
SMILESC=C1C2C(OC(C)=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3
InChIKeyBHNYMYQNGBBUAD-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.40
Rot. Bonds2

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

(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate (PubChem CID 12832902) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate.

Molecular Properties

Compound Name(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
PubChem CID12832902
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate
SMILESC=C1C2C(OC(C)=O)OCC3C2C(C(C)C)CCC13C
InChIInChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3
InChIKeyBHNYMYQNGBBUAD-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-yl) acetate?
The IUPAC name of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate (CID 12832902) is (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate.
What is the SMILES notation for (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
The canonical SMILES for (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate is C=C1C2C(OC(C)=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-yl) acetate?
The InChIKey is BHNYMYQNGBBUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-9(2)12-6-7-17(5)10(3)14-15(12)13(17)8-19-16(14)20-11(4)18/h9,12-16H,3,6-8H2,1-2,4-5H3.
What are the key properties of (1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate?
(1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-yl) acetate has a molecular weight of 278.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-yl) acetate is sourced from PubChem (CID 12832902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).