methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate

C20H34O3 — CID 163669994

IUPACmethyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate
SMILESCCC(=O)C[C@H]1C2CCC(C2)[C@@H]1CCC(C)CCCC(=O)OC
InChIInChI=1S/C20H34O3/c1-4-17(21)13-19-16-10-9-15(12-16)18(19)11-8-14(2)6-5-7-20(22)23-3/h14-16,18-19H,4-13H2,1-3H3/t14?,15?,16?,18-,19-/m0/s1
InChIKeyJBROSPYZOMQWQE-WFZCBACDSA-N
MW322.49 g/mol
LogP4.78
Rot. Bonds10

About methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate

methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate (PubChem CID 163669994) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate.

Molecular Properties

Compound Namemethyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate
PubChem CID163669994
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Namemethyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate
SMILESCCC(=O)C[C@H]1C2CCC(C2)[C@@H]1CCC(C)CCCC(=O)OC
InChIInChI=1S/C20H34O3/c1-4-17(21)13-19-16-10-9-15(12-16)18(19)11-8-14(2)6-5-7-20(22)23-3/h14-16,18-19H,4-13H2,1-3H3/t14?,15?,16?,18-,19-/m0/s1
InChIKeyJBROSPYZOMQWQE-WFZCBACDSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate with MolForge

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Related Compounds

methyl (5R)-5-methyl-8-oxononanoate
CID 56834727
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 17-methyltetracosanoate
CID 91697154
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 7-methyldodecanoate
CID 162457531
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl 5-methyl-6-propan-2-yloxyhexanoate
CID 174386418
methyl 11-methyltridecanoate
CID 14122942
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
dimethyl 4-methylheptanedioate
CID 521222

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate?
The IUPAC name of methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate (CID 163669994) is methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate.
What is the SMILES notation for methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate?
The canonical SMILES for methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate is CCC(=O)C[C@H]1C2CCC(C2)[C@@H]1CCC(C)CCCC(=O)OC.
What is the InChIKey of methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate?
The InChIKey is JBROSPYZOMQWQE-WFZCBACDSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-17(21)13-19-16-10-9-15(12-16)18(19)11-8-14(2)6-5-7-20(22)23-3/h14-16,18-19H,4-13H2,1-3H3/t14?,15?,16?,18-,19-/m0/s1.
What are the key properties of methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate?
methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate has a molecular weight of 322.49 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-7-[(2S,3S)-3-(2-oxobutyl)-2-bicyclo[2.2.1]heptanyl]heptanoate is sourced from PubChem (CID 163669994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).