2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C17H26O3 — CID 70971505

IUPAC2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C17H26O3/c1-12-13(2)17(20)15(14(3)16(12)19)10-8-6-4-5-7-9-11-18/h18H,4-11H2,1-3H3
InChIKeyXKVPKDVDXBNCEZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.51
Rot. Bonds8

About 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70971505) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID70971505
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C17H26O3/c1-12-13(2)17(20)15(14(3)16(12)19)10-8-6-4-5-7-9-11-18/h18H,4-11H2,1-3H3
InChIKeyXKVPKDVDXBNCEZ-UHFFFAOYSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 70971505) is 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XKVPKDVDXBNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-13(2)17(20)15(14(3)16(12)19)10-8-6-4-5-7-9-11-18/h18H,4-11H2,1-3H3.
What are the key properties of 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.39 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxyoctyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70971505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).