2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C25H40O4 — CID 71583323

IUPAC2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCC2CCCCC2)=C(C)C1=O
InChIInChI=1S/C25H40O4/c1-19-21(23(27)25(29-3)24(28-2)22(19)26)18-14-9-7-5-4-6-8-11-15-20-16-12-10-13-17-20/h20H,4-18H2,1-3H3
InChIKeyINVNKOCJJXBMEP-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.44
Rot. Bonds13

About 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71583323) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID71583323
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCC2CCCCC2)=C(C)C1=O
InChIInChI=1S/C25H40O4/c1-19-21(23(27)25(29-3)24(28-2)22(19)26)18-14-9-7-5-4-6-8-11-15-20-16-12-10-13-17-20/h20H,4-18H2,1-3H3
InChIKeyINVNKOCJJXBMEP-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.44
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 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 71583323) is 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCC2CCCCC2)=C(C)C1=O.
What is the InChIKey of 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is INVNKOCJJXBMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-19-21(23(27)25(29-3)24(28-2)22(19)26)18-14-9-7-5-4-6-8-11-15-20-16-12-10-13-17-20/h20H,4-18H2,1-3H3.
What are the key properties of 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 404.59 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71583323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).