3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate

C16H31NO2 — CID 2880101

IUPAC3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate
SMILESCC(C)CCCC(C)CCOC(=O)CN1CCCC1
InChIInChI=1S/C16H31NO2/c1-14(2)7-6-8-15(3)9-12-19-16(18)13-17-10-4-5-11-17/h14-15H,4-13H2,1-3H3
InChIKeyYUHONZLMSQQDQT-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.48
Rot. Bonds9

About 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate

3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate (PubChem CID 2880101) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Name3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate
PubChem CID2880101
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate
SMILESCC(C)CCCC(C)CCOC(=O)CN1CCCC1
InChIInChI=1S/C16H31NO2/c1-14(2)7-6-8-15(3)9-12-19-16(18)13-17-10-4-5-11-17/h14-15H,4-13H2,1-3H3
InChIKeyYUHONZLMSQQDQT-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate?
The IUPAC name of 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate (CID 2880101) is 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate.
What is the SMILES notation for 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate?
The canonical SMILES for 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate is CC(C)CCCC(C)CCOC(=O)CN1CCCC1.
What is the InChIKey of 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate?
The InChIKey is YUHONZLMSQQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-14(2)7-6-8-15(3)9-12-19-16(18)13-17-10-4-5-11-17/h14-15H,4-13H2,1-3H3.
What are the key properties of 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate?
3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate has a molecular weight of 269.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 2880101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).