(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid

C13H14O6 — CID 155931781

IUPAC(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C(=C/C(=O)O)C1=C(CO)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H14O6/c1-6-7(2)13(18)11(8(5-14)12(6)17)9(19-3)4-10(15)16/h4,14H,5H2,1-3H3,(H,15,16)/b9-4+
InChIKeyBLKAERZDPDGJPZ-RUDMXATFSA-N
MW266.25 g/mol
LogP0.38
Rot. Bonds4

About (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid

(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid (PubChem CID 155931781) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid
PubChem CID155931781
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid
SMILESCO/C(=C/C(=O)O)C1=C(CO)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H14O6/c1-6-7(2)13(18)11(8(5-14)12(6)17)9(19-3)4-10(15)16/h4,14H,5H2,1-3H3,(H,15,16)/b9-4+
InChIKeyBLKAERZDPDGJPZ-RUDMXATFSA-N
XLogP0.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-4-hydroxy-3-propanoyl-2H-pyran-2-one
CID 54687836
Pyrenocine B
CID 155735
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
4-Hydroxy-6-methyl-3-propionyl-2H-pyran-2-one
CID 54684272
Phomopyrone A
CID 139591591
2H-Pyran-2-one, 5-acetyl-4-hydroxy-6-methyl-
CID 54723936
6-(3-Hydroxybutyl)-4-methoxy-5-methylpyran-2-one
CID 44601729
(E)-3-[5-(hydroxymethyl)-4-methoxy-3-methyl-6-oxopyran-2-yl]prop-2-enoic acid
CID 137653358
Citreo-g-pyrone
CID 10727819
Prolipyrone B
CID 71569922
3-[5-(Hydroxymethyl)-6-oxopyran-2-yl]but-2-enoic acid
CID 78115901
3-(2,6-Dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
CID 85247615

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid (CID 155931781) is (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid is CO/C(=C/C(=O)O)C1=C(CO)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid?
The InChIKey is BLKAERZDPDGJPZ-RUDMXATFSA-N. The full InChI is InChI=1S/C13H14O6/c1-6-7(2)13(18)11(8(5-14)12(6)17)9(19-3)4-10(15)16/h4,14H,5H2,1-3H3,(H,15,16)/b9-4+.
What are the key properties of (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid?
(E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hydroxymethyl)-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 155931781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).