(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate

C13H24O5 — CID 135038679

IUPAC(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(C)CCCC(C)(C)O
InChIInChI=1S/C13H24O5/c1-9(7-6-8-13(4,5)16)12(17-10(2)14)18-11(3)15/h9,12,16H,6-8H2,1-5H3
InChIKeyWPLUZNNMDJWJPK-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.02
Rot. Bonds7

About (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate

(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate (PubChem CID 135038679) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
PubChem CID135038679
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(C)CCCC(C)(C)O
InChIInChI=1S/C13H24O5/c1-9(7-6-8-13(4,5)16)12(17-10(2)14)18-11(3)15/h9,12,16H,6-8H2,1-5H3
InChIKeyWPLUZNNMDJWJPK-UHFFFAOYSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6R)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol
CID 59038713
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
3-methylheptan-2-yl acetate
CID 91461140
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(E)-19-hydroxy-3,7,11,15,19-pentamethylicos-5-en-8-yl] acetate
CID 10646025
(1-acetyloxy-3-dimethoxyphosphoryl-2-methylpropyl) acetate
CID 71392975
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
ethyl 6-acetyloxy-5-methylheptanoate
CID 91156988
[(1R,2R)-1-acetyloxy-1-(2-methylbutan-2-yloxy)propan-2-yl] acetate
CID 138598859
(5R)-2,5,6-trimethylheptan-2-ol
CID 10176245
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
(5R)-5-acetyloxyhexanoic acid
CID 87649956

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate?
The IUPAC name of (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate (CID 135038679) is (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate.
What is the SMILES notation for (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate?
The canonical SMILES for (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate is CC(=O)OC(OC(C)=O)C(C)CCCC(C)(C)O.
What is the InChIKey of (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate?
The InChIKey is WPLUZNNMDJWJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-9(7-6-8-13(4,5)16)12(17-10(2)14)18-11(3)15/h9,12,16H,6-8H2,1-5H3.
What are the key properties of (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate?
(1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate has a molecular weight of 260.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-6-hydroxy-2,6-dimethylheptyl) acetate is sourced from PubChem (CID 135038679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).