methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate

C22H34O4 — CID 102276542

IUPACmethyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
SMILESCOC(=O)/C1=C/CCCCCCC1C1CCCCCC/C=C\1C(=O)OC
InChIInChI=1S/C22H34O4/c1-25-21(23)19-15-11-7-3-5-9-13-17(19)18-14-10-6-4-8-12-16-20(18)22(24)26-2/h15-18H,3-14H2,1-2H3/b19-15+,20-16+
InChIKeyKVYMUKHZBZLVKJ-MXWIWYRXSA-N
MW362.51 g/mol
LogP5.13
Rot. Bonds3

About methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate

methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate (PubChem CID 102276542) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
PubChem CID102276542
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
SMILESCOC(=O)/C1=C/CCCCCCC1C1CCCCCC/C=C\1C(=O)OC
InChIInChI=1S/C22H34O4/c1-25-21(23)19-15-11-7-3-5-9-13-17(19)18-14-10-6-4-8-12-16-20(18)22(24)26-2/h15-18H,3-14H2,1-2H3/b19-15+,20-16+
InChIKeyKVYMUKHZBZLVKJ-MXWIWYRXSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (5S)-5-phenylcyclopentene-1-carboxylate
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CID 102481352
methyl (6S)-6-(2-bromoanilino)cyclohexene-1-carboxylate
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CID 11345342
dimethyl (1S,8aR)-5,5-dimethyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2-dicarboxylate
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tricyclo[9.7.0.02,10]octadeca-1(18),2-diene
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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate?
The IUPAC name of methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate (CID 102276542) is methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate.
What is the SMILES notation for methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate?
The canonical SMILES for methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate is COC(=O)/C1=C/CCCCCCC1C1CCCCCC/C=C\1C(=O)OC.
What is the InChIKey of methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate?
The InChIKey is KVYMUKHZBZLVKJ-MXWIWYRXSA-N. The full InChI is InChI=1S/C22H34O4/c1-25-21(23)19-15-11-7-3-5-9-13-17(19)18-14-10-6-4-8-12-16-20(18)22(24)26-2/h15-18H,3-14H2,1-2H3/b19-15+,20-16+.
What are the key properties of methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate?
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate is sourced from PubChem (CID 102276542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).