2,2-dimethylbutyl undec-10-enoate

C17H32O2 — CID 91440114

IUPAC2,2-dimethylbutyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(C)(C)CC
InChIInChI=1S/C17H32O2/c1-5-7-8-9-10-11-12-13-14-16(18)19-15-17(3,4)6-2/h5H,1,6-15H2,2-4H3
InChIKeyCLASYJXFGIJZQB-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds12

About 2,2-dimethylbutyl undec-10-enoate

2,2-dimethylbutyl undec-10-enoate (PubChem CID 91440114) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2,2-dimethylbutyl undec-10-enoate.

Molecular Properties

Compound Name2,2-dimethylbutyl undec-10-enoate
PubChem CID91440114
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name2,2-dimethylbutyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(C)(C)CC
InChIInChI=1S/C17H32O2/c1-5-7-8-9-10-11-12-13-14-16(18)19-15-17(3,4)6-2/h5H,1,6-15H2,2-4H3
InChIKeyCLASYJXFGIJZQB-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl undec-10-enoate?
The IUPAC name of 2,2-dimethylbutyl undec-10-enoate (CID 91440114) is 2,2-dimethylbutyl undec-10-enoate.
What is the SMILES notation for 2,2-dimethylbutyl undec-10-enoate?
The canonical SMILES for 2,2-dimethylbutyl undec-10-enoate is C=CCCCCCCCCC(=O)OCC(C)(C)CC.
What is the InChIKey of 2,2-dimethylbutyl undec-10-enoate?
The InChIKey is CLASYJXFGIJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-7-8-9-10-11-12-13-14-16(18)19-15-17(3,4)6-2/h5H,1,6-15H2,2-4H3.
What are the key properties of 2,2-dimethylbutyl undec-10-enoate?
2,2-dimethylbutyl undec-10-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl undec-10-enoate is sourced from PubChem (CID 91440114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).