(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one

C15H24O — CID 174188241

IUPAC(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CC[C@]1(C)C[C@@H]2[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C15H24O/c1-10(2)6-7-15(5)9-12-11(8-13(15)16)14(12,3)4/h6,11-12H,7-9H2,1-5H3/t11-,12-,15-/m1/s1
InChIKeyFWQHAOBZTWZRCE-LALPHHSUSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds2

About (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one

(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (PubChem CID 174188241) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
PubChem CID174188241
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CC[C@]1(C)C[C@@H]2[C@@H](CC1=O)C2(C)C
InChIInChI=1S/C15H24O/c1-10(2)6-7-15(5)9-12-11(8-13(15)16)14(12,3)4/h6,11-12H,7-9H2,1-5H3/t11-,12-,15-/m1/s1
InChIKeyFWQHAOBZTWZRCE-LALPHHSUSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
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,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (CID 174188241) is (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is CC(C)=CC[C@]1(C)C[C@@H]2[C@@H](CC1=O)C2(C)C.
What is the InChIKey of (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The InChIKey is FWQHAOBZTWZRCE-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)6-7-15(5)9-12-11(8-13(15)16)14(12,3)4/h6,11-12H,7-9H2,1-5H3/t11-,12-,15-/m1/s1.
What are the key properties of (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one has a molecular weight of 220.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 174188241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).