(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one

C12H18O — CID 14396080

IUPAC(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
SMILESC=CCC1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/C12H18O/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8?,9-,10-/m0/s1
InChIKeyXAOBILRPRDDHCO-AGROOBSYSA-N
MW178.27 g/mol
LogP2.81
Rot. Bonds2

About (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one

(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one (PubChem CID 14396080) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
PubChem CID14396080
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
SMILESC=CCC1C[C@H]2C[C@@H](C1=O)C2(C)C
InChIInChI=1S/C12H18O/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8?,9-,10-/m0/s1
InChIKeyXAOBILRPRDDHCO-AGROOBSYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.81
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 (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one (CID 14396080) is (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one is C=CCC1C[C@H]2C[C@@H](C1=O)C2(C)C.
What is the InChIKey of (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one?
The InChIKey is XAOBILRPRDDHCO-AGROOBSYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h4,8-10H,1,5-7H2,2-3H3/t8?,9-,10-/m0/s1.
What are the key properties of (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one?
(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 14396080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).