2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C22H28O3 — CID 15230860

IUPAC2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCCCO)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H28O3/c1-15-16(2)22(25)20(17(3)21(15)24)19(13-9-4-5-10-14-23)18-11-7-6-8-12-18/h6-8,11-12,19,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyGDTKQVSBONGHKE-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.52
Rot. Bonds8

About 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15230860) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15230860
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCCCO)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H28O3/c1-15-16(2)22(25)20(17(3)21(15)24)19(13-9-4-5-10-14-23)18-11-7-6-8-12-18/h6-8,11-12,19,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyGDTKQVSBONGHKE-UHFFFAOYSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.52
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-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 15230860) is 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(CCCCCCO)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GDTKQVSBONGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-15-16(2)22(25)20(17(3)21(15)24)19(13-9-4-5-10-14-23)18-11-7-6-8-12-18/h6-8,11-12,19,23H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 340.46 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-1-phenylheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15230860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).