(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one

C13H18O — CID 10932244

IUPAC(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one
SMILESC=CCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C
InChIInChI=1S/C13H18O/c1-5-6-9-8-13(4)11(14)7-10(9)12(13,2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,13-/m1/s1
InChIKeyXFXQMJJGPUVKRJ-ZWNOBZJWSA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds2

About (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one

(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 10932244) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID10932244
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one
SMILESC=CCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C
InChIInChI=1S/C13H18O/c1-5-6-9-8-13(4)11(14)7-10(9)12(13,2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,13-/m1/s1
InChIKeyXFXQMJJGPUVKRJ-ZWNOBZJWSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one (CID 10932244) is (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one is C=CCC1=C[C@]2(C)C(=O)C[C@H]1C2(C)C.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is XFXQMJJGPUVKRJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18O/c1-5-6-9-8-13(4)11(14)7-10(9)12(13,2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,13-/m1/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one?
(1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-5-prop-2-enylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 10932244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).