(6,7-dihydroxy-3,7-dimethyloctyl) acetate

C12H24O4 — CID 14733968

IUPAC(6,7-dihydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)CCC(O)C(C)(C)O
InChIInChI=1S/C12H24O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h9,11,14-15H,5-8H2,1-4H3
InChIKeyMGHNBIOFKUHXKK-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.49
Rot. Bonds7

About (6,7-dihydroxy-3,7-dimethyloctyl) acetate

(6,7-dihydroxy-3,7-dimethyloctyl) acetate (PubChem CID 14733968) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6,7-dihydroxy-3,7-dimethyloctyl) acetate.

Molecular Properties

Compound Name(6,7-dihydroxy-3,7-dimethyloctyl) acetate
PubChem CID14733968
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name(6,7-dihydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)CCC(O)C(C)(C)O
InChIInChI=1S/C12H24O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h9,11,14-15H,5-8H2,1-4H3
InChIKeyMGHNBIOFKUHXKK-UHFFFAOYSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-Hydroxy-3,7-dimethyloctyl) acetate
CID 21400551
1,2-Octanediol, 7-methoxy-3,7-dimethyl-
CID 112490
(2r,6s)-2,6-Dimethyl-8-hydroxyoctyl acetate
CID 129801922
(3-Hydroxy-3,7-dimethyloctyl) acetate
CID 87185393
(8-Hydroxy-2,6-dimethyloctan-2-yl) acetate
CID 10512912
(7-Acetyloxy-3,7-dimethyloctyl) acetate
CID 11054351
[(2R)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 11118336
[(2S)-2-[(2S,5R)-5-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-methyloxolan-2-yl]-2-hydroxyethyl] acetate
CID 12014898
[(2S)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014899
[(2R)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014901
[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014902
[(2R)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12716093

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-3,7-dimethyloctyl) acetate?
The IUPAC name of (6,7-dihydroxy-3,7-dimethyloctyl) acetate (CID 14733968) is (6,7-dihydroxy-3,7-dimethyloctyl) acetate.
What is the SMILES notation for (6,7-dihydroxy-3,7-dimethyloctyl) acetate?
The canonical SMILES for (6,7-dihydroxy-3,7-dimethyloctyl) acetate is CC(=O)OCCC(C)CCC(O)C(C)(C)O.
What is the InChIKey of (6,7-dihydroxy-3,7-dimethyloctyl) acetate?
The InChIKey is MGHNBIOFKUHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-9(7-8-16-10(2)13)5-6-11(14)12(3,4)15/h9,11,14-15H,5-8H2,1-4H3.
What are the key properties of (6,7-dihydroxy-3,7-dimethyloctyl) acetate?
(6,7-dihydroxy-3,7-dimethyloctyl) acetate has a molecular weight of 232.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-3,7-dimethyloctyl) acetate is sourced from PubChem (CID 14733968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).