(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

C13H22O4 — CID 51136538

IUPAC(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O
InChIInChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+
InChIKeyQASOACWKTAXFSE-AATRIKPKSA-N
MW242.31 g/mol
LogP0.79
Rot. Bonds2

About (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (PubChem CID 51136538) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
PubChem CID51136538
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O
InChIInChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+
InChIKeyQASOACWKTAXFSE-AATRIKPKSA-N
XLogP0.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (CID 51136538) is (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is CC(=O)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O.
What is the InChIKey of (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The InChIKey is QASOACWKTAXFSE-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+.
What are the key properties of (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one has a molecular weight of 242.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 51136538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).