3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 118733915

IUPAC3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)12(17-2)9-11(15)14(10)18-3/h9H,4-8H2,1-3H3
InChIKeyBCGGMCFTASOSOY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds7

About 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118733915) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID118733915
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)12(17-2)9-11(15)14(10)18-3/h9H,4-8H2,1-3H3
InChIKeyBCGGMCFTASOSOY-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
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

2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
CID 19757176
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 71336521
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238
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-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 118733915) is 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is BCGGMCFTASOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-7-8-10-13(16)12(17-2)9-11(15)14(10)18-3/h9H,4-8H2,1-3H3.
What are the key properties of 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).