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

C15H24O — CID 121494096

IUPAC(1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CCC1C(=O)C(C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H24O/c1-9(2)6-7-11-13-12(15(13,4)5)8-10(3)14(11)16/h6,10-13H,7-8H2,1-5H3/t10?,11?,12-,13+/m1/s1
InChIKeyHCRHVSPDKOSFIT-TUUUFIMRSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds2

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

(1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (PubChem CID 121494096) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
PubChem CID121494096
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CCC1C(=O)C(C)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C15H24O/c1-9(2)6-7-11-13-12(15(13,4)5)8-10(3)14(11)16/h6,10-13H,7-8H2,1-5H3/t10?,11?,12-,13+/m1/s1
InChIKeyHCRHVSPDKOSFIT-TUUUFIMRSA-N
XLogP3.84
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 ≤ 53.84
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,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (CID 121494096) is (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is CC(C)=CCC1C(=O)C(C)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The InChIKey is HCRHVSPDKOSFIT-TUUUFIMRSA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)6-7-11-13-12(15(13,4)5)8-10(3)14(11)16/h6,10-13H,7-8H2,1-5H3/t10?,11?,12-,13+/m1/s1.
What are the key properties of (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
(1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one has a molecular weight of 220.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4,7,7-trimethyl-2-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 121494096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).