(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C13H20O3 — CID 155818947

IUPAC(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)C(O)O
InChIInChI=1S/C13H20O3/c1-9-5-4-8-13(2,3)10(9)6-7-11(14)12(15)16/h5-7,10,12,15-16H,4,8H2,1-3H3/b7-6+
InChIKeyRXOACNZUVDNOOE-VOTSOKGWSA-N
MW224.30 g/mol
LogP1.80
Rot. Bonds3

About (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 155818947) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID155818947
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)C(O)O
InChIInChI=1S/C13H20O3/c1-9-5-4-8-13(2,3)10(9)6-7-11(14)12(15)16/h5-7,10,12,15-16H,4,8H2,1-3H3/b7-6+
InChIKeyRXOACNZUVDNOOE-VOTSOKGWSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 129714374
(+/-)-trans-3-Hydroxy-alpha-ionone
CID 129850901
(E)-4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 90475919
(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 14662916
1-Hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 57002849
4-Hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 70540562
(E)-1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 135314321
(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 140213517
(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
CID 10911086
4-(5-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 71440368

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 155818947) is (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is CC1=CCCC(C)(C)C1/C=C/C(=O)C(O)O.
What is the InChIKey of (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is RXOACNZUVDNOOE-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-5-4-8-13(2,3)10(9)6-7-11(14)12(15)16/h5-7,10,12,15-16H,4,8H2,1-3H3/b7-6+.
What are the key properties of (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
(E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dihydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 155818947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).