4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate

C14H22O4 — CID 91702543

IUPAC4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C14H22O4/c1-2-7-17-13(15)5-6-14(16)18-12-9-10-3-4-11(12)8-10/h10-12H,2-9H2,1H3
InChIKeyGWGAGMXJYUCKJN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds6

About 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate

4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate (PubChem CID 91702543) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
PubChem CID91702543
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C14H22O4/c1-2-7-17-13(15)5-6-14(16)18-12-9-10-3-4-11(12)8-10/h10-12H,2-9H2,1H3
InChIKeyGWGAGMXJYUCKJN-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
CID 91702012
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
CID 46700884
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91505939
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
dipropyl 4,7-dioxodecanedioate
CID 174356334
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate (CID 91702543) is 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC1CC2CCC1C2.
What is the InChIKey of 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate?
The InChIKey is GWGAGMXJYUCKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-7-17-13(15)5-6-14(16)18-12-9-10-3-4-11(12)8-10/h10-12H,2-9H2,1H3.
What are the key properties of 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate?
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate is sourced from PubChem (CID 91702543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).