(5-hydroxy-2,7-dimethyloctan-4-yl) acetate

C12H24O3 — CID 141029389

IUPAC(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
SMILESCC(=O)OC(CC(C)C)C(O)CC(C)C
InChIInChI=1S/C12H24O3/c1-8(2)6-11(14)12(7-9(3)4)15-10(5)13/h8-9,11-12,14H,6-7H2,1-5H3
InChIKeyVSEMTZICIQMZQB-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds6

About (5-hydroxy-2,7-dimethyloctan-4-yl) acetate

(5-hydroxy-2,7-dimethyloctan-4-yl) acetate (PubChem CID 141029389) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (5-hydroxy-2,7-dimethyloctan-4-yl) acetate.

Molecular Properties

Compound Name(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
PubChem CID141029389
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
SMILESCC(=O)OC(CC(C)C)C(O)CC(C)C
InChIInChI=1S/C12H24O3/c1-8(2)6-11(14)12(7-9(3)4)15-10(5)13/h8-9,11-12,14H,6-7H2,1-5H3
InChIKeyVSEMTZICIQMZQB-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
propan-2-yl (2S,3R)-2,3-diacetyloxy-5-methylhexanoate
CID 153499594
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(6-hydroxy-2-methyloctan-4-yl) acetate
CID 20728902
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
4-hydroxypentan-2-yl acetate;methane
CID 161366769
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
2-chloro-5-methylhexan-3-ol
CID 116863615
1-acetyloxyethyl 2-amino-4-methylpentanoate
CID 87922143
(3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-8-methylnonan-2-one
CID 159890436

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,7-dimethyloctan-4-yl) acetate?
The IUPAC name of (5-hydroxy-2,7-dimethyloctan-4-yl) acetate (CID 141029389) is (5-hydroxy-2,7-dimethyloctan-4-yl) acetate.
What is the SMILES notation for (5-hydroxy-2,7-dimethyloctan-4-yl) acetate?
The canonical SMILES for (5-hydroxy-2,7-dimethyloctan-4-yl) acetate is CC(=O)OC(CC(C)C)C(O)CC(C)C.
What is the InChIKey of (5-hydroxy-2,7-dimethyloctan-4-yl) acetate?
The InChIKey is VSEMTZICIQMZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-8(2)6-11(14)12(7-9(3)4)15-10(5)13/h8-9,11-12,14H,6-7H2,1-5H3.
What are the key properties of (5-hydroxy-2,7-dimethyloctan-4-yl) acetate?
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,7-dimethyloctan-4-yl) acetate is sourced from PubChem (CID 141029389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).