(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C14H22O — CID 98103201

IUPAC(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H22O/c1-5-6-7-10-11-8-9-14(4,12(10)15)13(11,2)3/h7,11H,5-6,8-9H2,1-4H3/b10-7-/t11-,14-/m0/s1
InChIKeyFJOZLLJPAOSRCU-HXFQUTLGSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds2

About (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98103201) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98103201
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H22O/c1-5-6-7-10-11-8-9-14(4,12(10)15)13(11,2)3/h7,11H,5-6,8-9H2,1-4H3/b10-7-/t11-,14-/m0/s1
InChIKeyFJOZLLJPAOSRCU-HXFQUTLGSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98103201) is (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCC/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is FJOZLLJPAOSRCU-HXFQUTLGSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-7-10-11-8-9-14(4,12(10)15)13(11,2)3/h7,11H,5-6,8-9H2,1-4H3/b10-7-/t11-,14-/m0/s1.
What are the key properties of (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,4R)-3-butylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98103201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).