2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate

C16H24O4 — CID 135200904

IUPAC2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate
SMILESCC1C=C(COC(=O)C(=O)O[C@H](C)C(C)(C)C)C=CC1
InChIInChI=1S/C16H24O4/c1-11-7-6-8-13(9-11)10-19-14(17)15(18)20-12(2)16(3,4)5/h6,8-9,11-12H,7,10H2,1-5H3/t11?,12-/m1/s1
InChIKeySJNKIINTBNGPOV-PIJUOVFKSA-N
MW280.36 g/mol
LogP3.03
Rot. Bonds3

About 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate

2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate (PubChem CID 135200904) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate.

Molecular Properties

Compound Name2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate
PubChem CID135200904
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate
SMILESCC1C=C(COC(=O)C(=O)O[C@H](C)C(C)(C)C)C=CC1
InChIInChI=1S/C16H24O4/c1-11-7-6-8-13(9-11)10-19-14(17)15(18)20-12(2)16(3,4)5/h6,8-9,11-12H,7,10H2,1-5H3/t11?,12-/m1/s1
InChIKeySJNKIINTBNGPOV-PIJUOVFKSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate?
The IUPAC name of 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate (CID 135200904) is 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate.
What is the SMILES notation for 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate?
The canonical SMILES for 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate is CC1C=C(COC(=O)C(=O)O[C@H](C)C(C)(C)C)C=CC1.
What is the InChIKey of 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate?
The InChIKey is SJNKIINTBNGPOV-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-7-6-8-13(9-11)10-19-14(17)15(18)20-12(2)16(3,4)5/h6,8-9,11-12H,7,10H2,1-5H3/t11?,12-/m1/s1.
What are the key properties of 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate?
2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate has a molecular weight of 280.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate is sourced from PubChem (CID 135200904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).