oct-1-enyl 2-(2-methylpropyl)nonanoate

C21H40O2 — CID 88542287

IUPACoct-1-enyl 2-(2-methylpropyl)nonanoate
SMILESCCCCCCC=COC(=O)C(CCCCCCC)CC(C)C
InChIInChI=1S/C21H40O2/c1-5-7-9-11-13-15-17-23-21(22)20(18-19(3)4)16-14-12-10-8-6-2/h15,17,19-20H,5-14,16,18H2,1-4H3
InChIKeyAMPLCZXCPYOQJG-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.04
Rot. Bonds15

About oct-1-enyl 2-(2-methylpropyl)nonanoate

oct-1-enyl 2-(2-methylpropyl)nonanoate (PubChem CID 88542287) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is oct-1-enyl 2-(2-methylpropyl)nonanoate.

Molecular Properties

Compound Nameoct-1-enyl 2-(2-methylpropyl)nonanoate
PubChem CID88542287
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameoct-1-enyl 2-(2-methylpropyl)nonanoate
SMILESCCCCCCC=COC(=O)C(CCCCCCC)CC(C)C
InChIInChI=1S/C21H40O2/c1-5-7-9-11-13-15-17-23-21(22)20(18-19(3)4)16-14-12-10-8-6-2/h15,17,19-20H,5-14,16,18H2,1-4H3
InChIKeyAMPLCZXCPYOQJG-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-enyl 2-(2-methylpropyl)nonanoate?
The IUPAC name of oct-1-enyl 2-(2-methylpropyl)nonanoate (CID 88542287) is oct-1-enyl 2-(2-methylpropyl)nonanoate.
What is the SMILES notation for oct-1-enyl 2-(2-methylpropyl)nonanoate?
The canonical SMILES for oct-1-enyl 2-(2-methylpropyl)nonanoate is CCCCCCC=COC(=O)C(CCCCCCC)CC(C)C.
What is the InChIKey of oct-1-enyl 2-(2-methylpropyl)nonanoate?
The InChIKey is AMPLCZXCPYOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-7-9-11-13-15-17-23-21(22)20(18-19(3)4)16-14-12-10-8-6-2/h15,17,19-20H,5-14,16,18H2,1-4H3.
What are the key properties of oct-1-enyl 2-(2-methylpropyl)nonanoate?
oct-1-enyl 2-(2-methylpropyl)nonanoate has a molecular weight of 324.55 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-enyl 2-(2-methylpropyl)nonanoate is sourced from PubChem (CID 88542287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).