4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate

C14H22O4 — CID 155934398

IUPAC4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h8-9,11H,6-7H2,1-5H3/t9-,11+/m0/s1
InChIKeyPGXGLHNTMMHAQT-GXSJLCMTSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds2

About 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate

4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate (PubChem CID 155934398) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
PubChem CID155934398
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
SMILESCOC(=O)C1=C[C@H](C)[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h8-9,11H,6-7H2,1-5H3/t9-,11+/m0/s1
InChIKeyPGXGLHNTMMHAQT-GXSJLCMTSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12313716
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Sarcostolide F
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(-)-Juvabione
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1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
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Methyl myrtenate
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Methyl Tortuosoate
CID 16756315
Sarcostolide G
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Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate (CID 155934398) is 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate is COC(=O)C1=C[C@H](C)[C@H](C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
The InChIKey is PGXGLHNTMMHAQT-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-8-10(12(15)17-5)6-7-11(9)13(16)18-14(2,3)4/h8-9,11H,6-7H2,1-5H3/t9-,11+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate?
4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 155934398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).