(6-hydroxy-2-methyloctan-4-yl) acetate

C11H22O3 — CID 20728902

IUPAC(6-hydroxy-2-methyloctan-4-yl) acetate
SMILESCCC(O)CC(CC(C)C)OC(C)=O
InChIInChI=1S/C11H22O3/c1-5-10(13)7-11(6-8(2)3)14-9(4)12/h8,10-11,13H,5-7H2,1-4H3
InChIKeyRRFQVDJYSSEECR-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds6

About (6-hydroxy-2-methyloctan-4-yl) acetate

(6-hydroxy-2-methyloctan-4-yl) acetate (PubChem CID 20728902) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (6-hydroxy-2-methyloctan-4-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-2-methyloctan-4-yl) acetate
PubChem CID20728902
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(6-hydroxy-2-methyloctan-4-yl) acetate
SMILESCCC(O)CC(CC(C)C)OC(C)=O
InChIInChI=1S/C11H22O3/c1-5-10(13)7-11(6-8(2)3)14-9(4)12/h8,10-11,13H,5-7H2,1-4H3
InChIKeyRRFQVDJYSSEECR-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetyloxy-6-hydroxy-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 156681882
5-hydroxyheptan-2-yl acetate
CID 22892695
2,6-dimethylheptan-4-yl hydrogen carbonate
CID 154411359
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389
4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol
CID 159529303
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
[(2S)-1-cyanobutan-2-yl] acetate;3-hydroxypentanenitrile;(3R)-3-hydroxypentanenitrile
CID 158298430
1-hydroxypropyl acetate
CID 21275092
1-chlorobutan-2-yl acetate
CID 12575174
(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
CID 162222814
3,5-dihydroxyheptan-2-one
CID 139533007
(313C)heptan-4-yl acetate
CID 117065532

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-methyloctan-4-yl) acetate?
The IUPAC name of (6-hydroxy-2-methyloctan-4-yl) acetate (CID 20728902) is (6-hydroxy-2-methyloctan-4-yl) acetate.
What is the SMILES notation for (6-hydroxy-2-methyloctan-4-yl) acetate?
The canonical SMILES for (6-hydroxy-2-methyloctan-4-yl) acetate is CCC(O)CC(CC(C)C)OC(C)=O.
What is the InChIKey of (6-hydroxy-2-methyloctan-4-yl) acetate?
The InChIKey is RRFQVDJYSSEECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-10(13)7-11(6-8(2)3)14-9(4)12/h8,10-11,13H,5-7H2,1-4H3.
What are the key properties of (6-hydroxy-2-methyloctan-4-yl) acetate?
(6-hydroxy-2-methyloctan-4-yl) acetate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-methyloctan-4-yl) acetate is sourced from PubChem (CID 20728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).