3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C15H20O3 — CID 642462

IUPAC3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC[C@H](C)C1=C(O)C(=O)C(C)=CC1=O
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyJZXORCGMYQZBBQ-JTQLQIEISA-N
MW248.32 g/mol
LogP3.28
Rot. Bonds4

About 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 642462) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID642462
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC[C@H](C)C1=C(O)C(=O)C(C)=CC1=O
InChIInChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyJZXORCGMYQZBBQ-JTQLQIEISA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 642462) is 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC[C@H](C)C1=C(O)C(=O)C(C)=CC1=O.
What is the InChIKey of 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JZXORCGMYQZBBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18/h6,8,10,18H,5,7H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 642462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).