sodium;hydride;(2-pentylcyclobutyl) acetate

C11H21NaO2 — CID 175295819

IUPACsodium;hydride;(2-pentylcyclobutyl) acetate
SMILESCCCCCC1CCC1OC(C)=O.[H-].[Na+]
InChIInChI=1S/C11H20O2.Na.H/c1-3-4-5-6-10-7-8-11(10)13-9(2)12;;/h10-11H,3-8H2,1-2H3;;/q;+1;-1
InChIKeyKQIILTWHWZPEKL-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.02
Rot. Bonds5

About sodium;hydride;(2-pentylcyclobutyl) acetate

sodium;hydride;(2-pentylcyclobutyl) acetate (PubChem CID 175295819) has the molecular formula C11H21NaO2 and a molecular weight of 208.28 g/mol. Its IUPAC name is sodium;hydride;(2-pentylcyclobutyl) acetate.

Molecular Properties

Compound Namesodium;hydride;(2-pentylcyclobutyl) acetate
PubChem CID175295819
Molecular FormulaC11H21NaO2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Namesodium;hydride;(2-pentylcyclobutyl) acetate
SMILESCCCCCC1CCC1OC(C)=O.[H-].[Na+]
InChIInChI=1S/C11H20O2.Na.H/c1-3-4-5-6-10-7-8-11(10)13-9(2)12;;/h10-11H,3-8H2,1-2H3;;/q;+1;-1
InChIKeyKQIILTWHWZPEKL-UHFFFAOYSA-N
XLogP0.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(3-hydroxypropyl)cyclohexyl] acetate
CID 15183497
(2-octadecylcyclohexyl) 2-methylprop-2-enoate
CID 141237308
bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
CID 70276702
ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate
CID 160616980
[(2R,3S,6R)-6-(2-oxobutyl)-2-pentyloxan-3-yl] acetate
CID 56927485
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794
4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 70276706
[2-acetyloxy-4-(pentylcarbamoyl)cyclohexyl] acetate
CID 174290653
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2-pentylcyclobutyl) acetate?
The IUPAC name of sodium;hydride;(2-pentylcyclobutyl) acetate (CID 175295819) is sodium;hydride;(2-pentylcyclobutyl) acetate.
What is the SMILES notation for sodium;hydride;(2-pentylcyclobutyl) acetate?
The canonical SMILES for sodium;hydride;(2-pentylcyclobutyl) acetate is CCCCCC1CCC1OC(C)=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2-pentylcyclobutyl) acetate?
The InChIKey is KQIILTWHWZPEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.Na.H/c1-3-4-5-6-10-7-8-11(10)13-9(2)12;;/h10-11H,3-8H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;(2-pentylcyclobutyl) acetate?
sodium;hydride;(2-pentylcyclobutyl) acetate has a molecular weight of 208.28 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2-pentylcyclobutyl) acetate is sourced from PubChem (CID 175295819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).