4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane

C13H22O — CID 59046156

IUPAC4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESC=C1OC2(C(C)C)CCC1(C)C2(C)C
InChIInChI=1S/C13H22O/c1-9(2)13-8-7-12(6,10(3)14-13)11(13,4)5/h9H,3,7-8H2,1-2,4-6H3
InChIKeyPVYKYOPXTBLVCI-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.75
Rot. Bonds1

About 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane

4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane (PubChem CID 59046156) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
PubChem CID59046156
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESC=C1OC2(C(C)C)CCC1(C)C2(C)C
InChIInChI=1S/C13H22O/c1-9(2)13-8-7-12(6,10(3)14-13)11(13,4)5/h9H,3,7-8H2,1-2,4-6H3
InChIKeyPVYKYOPXTBLVCI-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane (CID 59046156) is 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane is C=C1OC2(C(C)C)CCC1(C)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is PVYKYOPXTBLVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9(2)13-8-7-12(6,10(3)14-13)11(13,4)5/h9H,3,7-8H2,1-2,4-6H3.
What are the key properties of 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 194.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-methylidene-1-propan-2-yl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59046156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).