ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone

C13H24O — CID 143360983

IUPACethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone
SMILESCC.CC(=O)[C@H]1C(C)CC2C1C2(C)C
InChIInChI=1S/C11H18O.C2H6/c1-6-5-8-10(11(8,3)4)9(6)7(2)12;1-2/h6,8-10H,5H2,1-4H3;1-2H3/t6?,8?,9-,10?;/m1./s1
InChIKeyBJQPYEBLGAULAH-RTMJSTJGSA-N
MW196.33 g/mol
LogP3.53
Rot. Bonds1

About ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone

ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 143360983) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

Compound Nameethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone
PubChem CID143360983
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Nameethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone
SMILESCC.CC(=O)[C@H]1C(C)CC2C1C2(C)C
InChIInChI=1S/C11H18O.C2H6/c1-6-5-8-10(11(8,3)4)9(6)7(2)12;1-2/h6,8-10H,5H2,1-4H3;1-2H3/t6?,8?,9-,10?;/m1./s1
InChIKeyBJQPYEBLGAULAH-RTMJSTJGSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone?
The IUPAC name of ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone (CID 143360983) is ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone.
What is the SMILES notation for ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone?
The canonical SMILES for ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone is CC.CC(=O)[C@H]1C(C)CC2C1C2(C)C.
What is the InChIKey of ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone?
The InChIKey is BJQPYEBLGAULAH-RTMJSTJGSA-N. The full InChI is InChI=1S/C11H18O.C2H6/c1-6-5-8-10(11(8,3)4)9(6)7(2)12;1-2/h6,8-10H,5H2,1-4H3;1-2H3/t6?,8?,9-,10?;/m1./s1.
What are the key properties of ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone?
ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 196.33 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2S)-3,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 143360983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).