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

C16H24O3 — CID 71251023

IUPAC2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCO)=C(C)C1=O
InChIInChI=1S/C16H24O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4-10H2,1-3H3
InChIKeyXBRHMXIUWOQFSJ-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.12
Rot. Bonds7

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

2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71251023) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID71251023
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCO)=C(C)C1=O
InChIInChI=1S/C16H24O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4-10H2,1-3H3
InChIKeyXBRHMXIUWOQFSJ-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.12
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-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 71251023) is 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XBRHMXIUWOQFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4-10H2,1-3H3.
What are the key properties of 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 264.36 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxyheptyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).