(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one

C13H20O — CID 67528598

IUPAC(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1[C@@H](CC)C=CC[C@@H]1C
InChIInChI=1S/C13H20O/c1-4-7-12(14)13-10(3)8-6-9-11(13)5-2/h4,6-7,9-11,13H,5,8H2,1-3H3/b7-4+/t10-,11-,13+/m0/s1
InChIKeyQWDVACJZZVJNPU-DAEQMPGYSA-N
MW192.30 g/mol
LogP3.37
Rot. Bonds3

About (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one

(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one (PubChem CID 67528598) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one
PubChem CID67528598
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1[C@@H](CC)C=CC[C@@H]1C
InChIInChI=1S/C13H20O/c1-4-7-12(14)13-10(3)8-6-9-11(13)5-2/h4,6-7,9-11,13H,5,8H2,1-3H3/b7-4+/t10-,11-,13+/m0/s1
InChIKeyQWDVACJZZVJNPU-DAEQMPGYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one (CID 67528598) is (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one is C/C=C/C(=O)[C@H]1[C@@H](CC)C=CC[C@@H]1C.
What is the InChIKey of (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one?
The InChIKey is QWDVACJZZVJNPU-DAEQMPGYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-7-12(14)13-10(3)8-6-9-11(13)5-2/h4,6-7,9-11,13H,5,8H2,1-3H3/b7-4+/t10-,11-,13+/m0/s1.
What are the key properties of (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one?
(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 67528598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).