(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

C13H20O2 — CID 10889124

IUPAC(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1
InChIKeyFDSNVAKZRJLMJN-WTIVYXKASA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds2

About (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one (PubChem CID 10889124) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
PubChem CID10889124
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1
InChIKeyFDSNVAKZRJLMJN-WTIVYXKASA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one (CID 10889124) is (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one is CC(=O)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C.
What is the InChIKey of (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The InChIKey is FDSNVAKZRJLMJN-WTIVYXKASA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1.
What are the key properties of (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
(E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 10889124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).