(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one

C13H22O3 — CID 15693868

IUPAC(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O
InChIInChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3/b9-6+/t12-,13-/m1/s1
InChIKeyAYWGPQFATRWJMF-BHAGLWOSSA-N
MW226.32 g/mol
LogP1.82
Rot. Bonds2

About (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one

(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 15693868) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID15693868
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O
InChIInChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3/b9-6+/t12-,13-/m1/s1
InChIKeyAYWGPQFATRWJMF-BHAGLWOSSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one (CID 15693868) is (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O.
What is the InChIKey of (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is AYWGPQFATRWJMF-BHAGLWOSSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3/b9-6+/t12-,13-/m1/s1.
What are the key properties of (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one?
(E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 15693868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).