tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate

C16H29NO4 — CID 19930843

IUPACtert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCCCCC(CO)NC1=O
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-14(19)10-12-8-6-4-5-7-9-13(11-18)17-15(12)20/h12-13,18H,4-11H2,1-3H3,(H,17,20)
InChIKeyROPDQXQICFIAOT-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate

tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate (PubChem CID 19930843) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
PubChem CID19930843
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCCCCC(CO)NC1=O
InChIInChI=1S/C16H29NO4/c1-16(2,3)21-14(19)10-12-8-6-4-5-7-9-13(11-18)17-15(12)20/h12-13,18H,4-11H2,1-3H3,(H,17,20)
InChIKeyROPDQXQICFIAOT-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 5-(2-oxocyclododecyl)pentanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate (CID 19930843) is tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate is CC(C)(C)OC(=O)CC1CCCCCCC(CO)NC1=O.
What is the InChIKey of tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate?
The InChIKey is ROPDQXQICFIAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-16(2,3)21-14(19)10-12-8-6-4-5-7-9-13(11-18)17-15(12)20/h12-13,18H,4-11H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate?
tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate has a molecular weight of 299.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate is sourced from PubChem (CID 19930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).