azane;pentan-2-yl acetate

C7H17NO2 — CID 174372937

IUPACazane;pentan-2-yl acetate
SMILESCCCC(C)OC(C)=O.N
InChIInChI=1S/C7H14O2.H3N/c1-4-5-6(2)9-7(3)8;/h6H,4-5H2,1-3H3;1H3
InChIKeyPSXMNTCOXQTSMN-UHFFFAOYSA-N
MW147.22 g/mol
LogP1.90
Rot. Bonds3

About azane;pentan-2-yl acetate

azane;pentan-2-yl acetate (PubChem CID 174372937) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is azane;pentan-2-yl acetate.

Molecular Properties

Compound Nameazane;pentan-2-yl acetate
PubChem CID174372937
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Nameazane;pentan-2-yl acetate
SMILESCCCC(C)OC(C)=O.N
InChIInChI=1S/C7H14O2.H3N/c1-4-5-6(2)9-7(3)8;/h6H,4-5H2,1-3H3;1H3
InChIKeyPSXMNTCOXQTSMN-UHFFFAOYSA-N
XLogP1.90
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hexan-2-yl acetate;methane
CID 159910641
pentacosan-2-yl acetate
CID 173416941
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
5-hydroxyheptan-2-yl acetate
CID 22892695
(313C)heptan-4-yl acetate
CID 117065532
4-acetyloxypentanoic acid
CID 14737198
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646
8-oxoundecan-2-yl acetate
CID 57435735
6-hydroxyhexan-2-yl acetate
CID 15812148
pentan-2-yl N-methylcarbamate
CID 87800864
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809

Frequently Asked Questions

What is the IUPAC name of azane;pentan-2-yl acetate?
The IUPAC name of azane;pentan-2-yl acetate (CID 174372937) is azane;pentan-2-yl acetate.
What is the SMILES notation for azane;pentan-2-yl acetate?
The canonical SMILES for azane;pentan-2-yl acetate is CCCC(C)OC(C)=O.N.
What is the InChIKey of azane;pentan-2-yl acetate?
The InChIKey is PSXMNTCOXQTSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.H3N/c1-4-5-6(2)9-7(3)8;/h6H,4-5H2,1-3H3;1H3.
What are the key properties of azane;pentan-2-yl acetate?
azane;pentan-2-yl acetate has a molecular weight of 147.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;pentan-2-yl acetate is sourced from PubChem (CID 174372937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).