cyclononyl 3-cyclononyl-2-methylbut-2-enoate

C23H40O2 — CID 68925877

IUPACcyclononyl 3-cyclononyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCCCCC1)=C(C)C1CCCCCCCC1
InChIInChI=1S/C23H40O2/c1-19(21-15-11-7-3-4-8-12-16-21)20(2)23(24)25-22-17-13-9-5-6-10-14-18-22/h21-22H,3-18H2,1-2H3
InChIKeyRTUFQUUFMVVLMO-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.12
Rot. Bonds3

About cyclononyl 3-cyclononyl-2-methylbut-2-enoate

cyclononyl 3-cyclononyl-2-methylbut-2-enoate (PubChem CID 68925877) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is cyclononyl 3-cyclononyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namecyclononyl 3-cyclononyl-2-methylbut-2-enoate
PubChem CID68925877
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Namecyclononyl 3-cyclononyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCCCCC1)=C(C)C1CCCCCCCC1
InChIInChI=1S/C23H40O2/c1-19(21-15-11-7-3-4-8-12-16-21)20(2)23(24)25-22-17-13-9-5-6-10-14-18-22/h21-22H,3-18H2,1-2H3
InChIKeyRTUFQUUFMVVLMO-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclononyl 3-cyclononyl-2-methylbut-2-enoate?
The IUPAC name of cyclononyl 3-cyclononyl-2-methylbut-2-enoate (CID 68925877) is cyclononyl 3-cyclononyl-2-methylbut-2-enoate.
What is the SMILES notation for cyclononyl 3-cyclononyl-2-methylbut-2-enoate?
The canonical SMILES for cyclononyl 3-cyclononyl-2-methylbut-2-enoate is CC(C(=O)OC1CCCCCCCC1)=C(C)C1CCCCCCCC1.
What is the InChIKey of cyclononyl 3-cyclononyl-2-methylbut-2-enoate?
The InChIKey is RTUFQUUFMVVLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-19(21-15-11-7-3-4-8-12-16-21)20(2)23(24)25-22-17-13-9-5-6-10-14-18-22/h21-22H,3-18H2,1-2H3.
What are the key properties of cyclononyl 3-cyclononyl-2-methylbut-2-enoate?
cyclononyl 3-cyclononyl-2-methylbut-2-enoate has a molecular weight of 348.57 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclononyl 3-cyclononyl-2-methylbut-2-enoate is sourced from PubChem (CID 68925877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).