(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

C13H18O2 — CID 14755522

IUPAC(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESCC1=C(C(=O)/C=C/CO)C(C)(C)CC=C1
InChIInChI=1S/C13H18O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,14H,8-9H2,1-3H3/b7-5+
InChIKeyAMUXTOTYHPDPPJ-FNORWQNLSA-N
MW206.28 g/mol
LogP2.41
Rot. Bonds3

About (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (PubChem CID 14755522) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
PubChem CID14755522
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESCC1=C(C(=O)/C=C/CO)C(C)(C)CC=C1
InChIInChI=1S/C13H18O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,14H,8-9H2,1-3H3/b7-5+
InChIKeyAMUXTOTYHPDPPJ-FNORWQNLSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (CID 14755522) is (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is CC1=C(C(=O)/C=C/CO)C(C)(C)CC=C1.
What is the InChIKey of (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The InChIKey is AMUXTOTYHPDPPJ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,14H,8-9H2,1-3H3/b7-5+.
What are the key properties of (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
(E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is sourced from PubChem (CID 14755522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).