(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one

C14H24O — CID 59304075

IUPAC(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
SMILESC/C=C/C(=O)C1[C@H](C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10-11,13H,8-9H2,1-5H3/b7-6+/t10-,11-,13?/m1/s1
InChIKeyVZVOPRMLJKLOFD-BOOFGRKNSA-N
MW208.34 g/mol
LogP3.84
Rot. Bonds2

About (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one

(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one (PubChem CID 59304075) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
PubChem CID59304075
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
SMILESC/C=C/C(=O)C1[C@H](C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10-11,13H,8-9H2,1-5H3/b7-6+/t10-,11-,13?/m1/s1
InChIKeyVZVOPRMLJKLOFD-BOOFGRKNSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.84
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 (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one (CID 59304075) is (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one is C/C=C/C(=O)C1[C@H](C)CC[C@@H](C)C1(C)C.
What is the InChIKey of (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one?
The InChIKey is VZVOPRMLJKLOFD-BOOFGRKNSA-N. The full InChI is InChI=1S/C14H24O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10-11,13H,8-9H2,1-5H3/b7-6+/t10-,11-,13?/m1/s1.
What are the key properties of (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one?
(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one has a molecular weight of 208.34 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 (E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one is sourced from PubChem (CID 59304075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).