[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone

C11H16O — CID 134874429

IUPAC[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone
SMILESCC1(C)C(=C=O)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C11H16O/c1-10(2)8-4-5-11(3,6-8)9(10)7-12/h8H,4-6H2,1-3H3/t8-,11+/m1/s1
InChIKeyNVIRSHDYMLVEFR-KCJUWKMLSA-N
MW164.25 g/mol
LogP2.59
Rot. Bonds

About [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone

[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone (PubChem CID 134874429) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone.

Molecular Properties

Compound Name[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone
PubChem CID134874429
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone
SMILESCC1(C)C(=C=O)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C11H16O/c1-10(2)8-4-5-11(3,6-8)9(10)7-12/h8H,4-6H2,1-3H3/t8-,11+/m1/s1
InChIKeyNVIRSHDYMLVEFR-KCJUWKMLSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone?
The IUPAC name of [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone (CID 134874429) is [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone.
What is the SMILES notation for [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone?
The canonical SMILES for [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone is CC1(C)C(=C=O)[C@@]2(C)CC[C@@H]1C2.
What is the InChIKey of [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone?
The InChIKey is NVIRSHDYMLVEFR-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O/c1-10(2)8-4-5-11(3,6-8)9(10)7-12/h8H,4-6H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone?
[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone has a molecular weight of 164.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone is sourced from PubChem (CID 134874429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).