2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

C15H18O3 — CID 164671453

IUPAC2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C[C@@H](C[C@@H]1OC1(C)C)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C15H18O3/c1-5-10(7-14-15(3,4)18-14)11-8-12(16)9(2)6-13(11)17/h5-6,8,10,14H,1,7H2,2-4H3/t10-,14-/m0/s1
InChIKeyRNQAITKJPMXSHD-HZMBPMFUSA-N
MW246.31 g/mol
LogP2.38
Rot. Bonds4

About 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 164671453) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID164671453
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=C[C@@H](C[C@@H]1OC1(C)C)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C15H18O3/c1-5-10(7-14-15(3,4)18-14)11-8-12(16)9(2)6-13(11)17/h5-6,8,10,14H,1,7H2,2-4H3/t10-,14-/m0/s1
InChIKeyRNQAITKJPMXSHD-HZMBPMFUSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 164671453) is 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is C=C[C@@H](C[C@@H]1OC1(C)C)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RNQAITKJPMXSHD-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-10(7-14-15(3,4)18-14)11-8-12(16)9(2)6-13(11)17/h5-6,8,10,14H,1,7H2,2-4H3/t10-,14-/m0/s1.
What are the key properties of 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 164671453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).