2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C17H24O4 — CID 143060831

IUPAC2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-10(2)8-9-17(4,5)12-11(3)13(18)15(20-6)16(21-7)14(12)19/h8H,9H2,1-7H3
InChIKeyHXFQUKPNMMOFOX-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.34
Rot. Bonds5

About 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 143060831) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID143060831
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C)=C(C)C1=O
InChIInChI=1S/C17H24O4/c1-10(2)8-9-17(4,5)12-11(3)13(18)15(20-6)16(21-7)14(12)19/h8H,9H2,1-7H3
InChIKeyHXFQUKPNMMOFOX-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Coenzyme Q2
CID 5280346
CID 9991775
CID 9991775
2,3-Dimethoxy-5-propylcyclohexa-2,5-diene-1,4-dione
CID 12451938
2-Methoxy-6-(1-methyl-2-oxopropyl) benzoquinone
CID 3025886
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
5-[(2E,6Z,7Z)-6-ethylidene-2-methylnona-2,7-dienyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 5320195
Malbranicin
CID 21149987
Pseudoalteromone A
CID 76450517
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 163065511
2-(3,7-Dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 119058

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 143060831) is 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(C)(C)CC=C(C)C)=C(C)C1=O.
What is the InChIKey of 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HXFQUKPNMMOFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)8-9-17(4,5)12-11(3)13(18)15(20-6)16(21-7)14(12)19/h8H,9H2,1-7H3.
What are the key properties of 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhex-4-en-2-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 143060831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).