2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

C15H22O3 — CID 14108978

IUPAC2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@H](C)CCCC(C)(C)O)=CC1=O
InChIInChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,18H,5-7H2,1-4H3/t10-/m1/s1
InChIKeyPXTJFHIAQUOLAE-SNVBAGLBSA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14108978) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID14108978
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@H](C)CCCC(C)(C)O)=CC1=O
InChIInChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,18H,5-7H2,1-4H3/t10-/m1/s1
InChIKeyPXTJFHIAQUOLAE-SNVBAGLBSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 14108978) is 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C([C@H](C)CCCC(C)(C)O)=CC1=O.
What is the InChIKey of 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PXTJFHIAQUOLAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8-10,18H,5-7H2,1-4H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-hydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14108978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).