(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one

C14H20O3 — CID 59907432

IUPAC(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one
SMILESCO/C=C(/C(C)=O)C1=C(CO)CC(C)=C(C)C1
InChIInChI=1S/C14H20O3/c1-9-5-12(7-15)13(6-10(9)2)14(8-17-4)11(3)16/h8,15H,5-7H2,1-4H3/b14-8-
InChIKeyFLONBWQPLQXUFB-ZSOIEALJSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one

(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one (PubChem CID 59907432) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one
PubChem CID59907432
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one
SMILESCO/C=C(/C(C)=O)C1=C(CO)CC(C)=C(C)C1
InChIInChI=1S/C14H20O3/c1-9-5-12(7-15)13(6-10(9)2)14(8-17-4)11(3)16/h8,15H,5-7H2,1-4H3/b14-8-
InChIKeyFLONBWQPLQXUFB-ZSOIEALJSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one (CID 59907432) is (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one is CO/C=C(/C(C)=O)C1=C(CO)CC(C)=C(C)C1.
What is the InChIKey of (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one?
The InChIKey is FLONBWQPLQXUFB-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-5-12(7-15)13(6-10(9)2)14(8-17-4)11(3)16/h8,15H,5-7H2,1-4H3/b14-8-.
What are the key properties of (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one?
(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one is sourced from PubChem (CID 59907432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).