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

C12H16O4 — CID 11075042

IUPAC2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-16-8-9-6-10(13)7-11(15-2)12(9)14/h6-7H,3-5,8H2,1-2H3
InChIKeyVKASRNMVRASNPK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds6

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

2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11075042) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11075042
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCOCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-16-8-9-6-10(13)7-11(15-2)12(9)14/h6-7H,3-5,8H2,1-2H3
InChIKeyVKASRNMVRASNPK-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
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

2-Hydroxymethyl-6-methoxybenzoquinone
CID 321309
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-(Hydroxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 354339
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
Methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
CID 11116956
2-Butyl-5-(ethoxymethyl)-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 14689920
Methyl 2-butoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369532

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 11075042) is 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is CCCCOCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is VKASRNMVRASNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-16-8-9-6-10(13)7-11(15-2)12(9)14/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11075042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).