2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione

C13H18O4 — CID 142700998

IUPAC2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)C(C)OC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C13H18O4/c1-4-5-8(2)9(3)17-13-11(15)7-6-10(14)12(13)16/h6-9,16H,4-5H2,1-3H3
InChIKeyHFYAZEGWVWRMCE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds5

About 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 142700998) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID142700998
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)C(C)OC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C13H18O4/c1-4-5-8(2)9(3)17-13-11(15)7-6-10(14)12(13)16/h6-9,16H,4-5H2,1-3H3
InChIKeyHFYAZEGWVWRMCE-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione (CID 142700998) is 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione is CCCC(C)C(C)OC1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HFYAZEGWVWRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-8(2)9(3)17-13-11(15)7-6-10(14)12(13)16/h6-9,16H,4-5H2,1-3H3.
What are the key properties of 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142700998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).