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

C18H28O4 — CID 46189193

IUPAC3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)16(21-2)13-15(19)18(14)22-3/h13H,4-12H2,1-3H3
InChIKeyVZGSLVCHRXFONA-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.10
Rot. Bonds11

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

3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 46189193) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID46189193
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)16(21-2)13-15(19)18(14)22-3/h13H,4-12H2,1-3H3
InChIKeyVZGSLVCHRXFONA-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 46189193) is 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is VZGSLVCHRXFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)16(21-2)13-15(19)18(14)22-3/h13H,4-12H2,1-3H3.
What are the key properties of 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 308.42 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46189193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).