2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 11118544

IUPAC2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-7-18-10-11-8-12(15)9-13(17-2)14(11)16/h8-9H,3-7,10H2,1-2H3
InChIKeyXJEZXGICWMJPBP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds8

About 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione

2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11118544) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11118544
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C14H20O4/c1-3-4-5-6-7-18-10-11-8-12(15)9-13(17-2)14(11)16/h8-9H,3-7,10H2,1-2H3
InChIKeyXJEZXGICWMJPBP-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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
5-(Cyclohexyloxymethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183890
(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-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
Methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 11265596
2-Butyl-5-(ethoxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689920
3-Butyl-5-(ethoxymethyl)-2-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689921
2-Methoxy-5-(methoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 71339485
2,3-Dimethoxy-5-(3-methoxyprop-2-ynoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 134919109
2-(Butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11075042

Frequently Asked Questions

What is the IUPAC name of 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 11118544) is 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCCOCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is XJEZXGICWMJPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-5-6-7-18-10-11-8-12(15)9-13(17-2)14(11)16/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11118544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).