2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione

C13H14O6 — CID 134919109

IUPAC2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC#CCOCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C13H14O6/c1-16-5-4-6-19-8-9-7-10(14)12(17-2)13(18-3)11(9)15/h7H,6,8H2,1-3H3
InChIKeyHZCGUSPOCWJQLA-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.19
Rot. Bonds5

About 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 134919109) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID134919109
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC#CCOCC1=CC(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C13H14O6/c1-16-5-4-6-19-8-9-7-10(14)12(17-2)13(18-3)11(9)15/h7H,6,8H2,1-3H3
InChIKeyHZCGUSPOCWJQLA-UHFFFAOYSA-N
XLogP0.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 122183889
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
2-Methoxy-5-methyl-6-methoxymethyl-p-benzoquinone
CID 60203128
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
2-Methoxy-6-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 190768
5-(Ethoxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 14689919
(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
CID 142549707
2-Butyl-5-(ethoxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689920
2-Methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 71339485
2-(Butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11075042
2-(Hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11118544
2-Methoxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618180

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 134919109) is 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione is COC#CCOCC1=CC(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HZCGUSPOCWJQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-16-5-4-6-19-8-9-7-10(14)12(17-2)13(18-3)11(9)15/h7H,6,8H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.25 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134919109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).