2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

C12H16O4 — CID 10036564

IUPAC2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-8-11(14)9(13)7-10(16-2)12(8)15/h7,14H,3-6H2,1-2H3
InChIKeyFBMXTRQNDXOPJU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.06
Rot. Bonds5

About 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10036564) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID10036564
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-8-11(14)9(13)7-10(16-2)12(8)15/h7,14H,3-6H2,1-2H3
InChIKeyFBMXTRQNDXOPJU-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 10775500
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
CID 67882571
2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
CID 19757176
2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102276389
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione (CID 10036564) is 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FBMXTRQNDXOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-6-8-11(14)9(13)7-10(16-2)12(8)15/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10036564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).