cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate

C27H48O2 — CID 91320923

IUPACcycloundecyl 3-cycloundecyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCCCCCCC1)=C(C)C1CCCCCCCCCC1
InChIInChI=1S/C27H48O2/c1-23(25-19-15-11-7-3-4-8-12-16-20-25)24(2)27(28)29-26-21-17-13-9-5-6-10-14-18-22-26/h25-26H,3-22H2,1-2H3
InChIKeyPVRHHSFVZHVXQO-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.68
Rot. Bonds3

About cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate

cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate (PubChem CID 91320923) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namecycloundecyl 3-cycloundecyl-2-methylbut-2-enoate
PubChem CID91320923
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Namecycloundecyl 3-cycloundecyl-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCCCCCCC1)=C(C)C1CCCCCCCCCC1
InChIInChI=1S/C27H48O2/c1-23(25-19-15-11-7-3-4-8-12-16-20-25)24(2)27(28)29-26-21-17-13-9-5-6-10-14-18-22-26/h25-26H,3-22H2,1-2H3
InChIKeyPVRHHSFVZHVXQO-UHFFFAOYSA-N
XLogP8.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.68
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 cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate?
The IUPAC name of cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate (CID 91320923) is cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate.
What is the SMILES notation for cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate?
The canonical SMILES for cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate is CC(C(=O)OC1CCCCCCCCCC1)=C(C)C1CCCCCCCCCC1.
What is the InChIKey of cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate?
The InChIKey is PVRHHSFVZHVXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-23(25-19-15-11-7-3-4-8-12-16-20-25)24(2)27(28)29-26-21-17-13-9-5-6-10-14-18-22-26/h25-26H,3-22H2,1-2H3.
What are the key properties of cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate?
cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate has a molecular weight of 404.68 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloundecyl 3-cycloundecyl-2-methylbut-2-enoate is sourced from PubChem (CID 91320923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).