[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate

C12H22O3 — CID 10420794

IUPAC[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
SMILESCCCC[C@H]1CCC[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-6-10-7-5-8-11(14)12(10)15-9(2)13/h10-12,14H,3-8H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyQYUWYKKAOJVFGJ-SDDRHHMPSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds4

About [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate

[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate (PubChem CID 10420794) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
PubChem CID10420794
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
SMILESCCCC[C@H]1CCC[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H22O3/c1-3-4-6-10-7-5-8-11(14)12(10)15-9(2)13/h10-12,14H,3-8H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyQYUWYKKAOJVFGJ-SDDRHHMPSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
1-butyl-2-methylcyclopentane;ethane
CID 143661628
ethyl formate;2-hexylcyclopentan-1-ol
CID 161366289
N-[(1S,2S)-2-butylcyclopentyl]-3-methylbut-2-enamide
CID 95244402
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate?
The IUPAC name of [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate (CID 10420794) is [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate is CCCC[C@H]1CCC[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate?
The InChIKey is QYUWYKKAOJVFGJ-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-6-10-7-5-8-11(14)12(10)15-9(2)13/h10-12,14H,3-8H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate?
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate is sourced from PubChem (CID 10420794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).