(3-hydroxy-3,7-dimethyloctyl) acetate

C12H24O3 — CID 87185393

IUPAC(3-hydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)(O)CCCC(C)C
InChIInChI=1S/C12H24O3/c1-10(2)6-5-7-12(4,14)8-9-15-11(3)13/h10,14H,5-9H2,1-4H3
InChIKeyHVTJEOOVKFOGKL-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds7

About (3-hydroxy-3,7-dimethyloctyl) acetate

(3-hydroxy-3,7-dimethyloctyl) acetate (PubChem CID 87185393) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (3-hydroxy-3,7-dimethyloctyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-3,7-dimethyloctyl) acetate
PubChem CID87185393
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(3-hydroxy-3,7-dimethyloctyl) acetate
SMILESCC(=O)OCCC(C)(O)CCCC(C)C
InChIInChI=1S/C12H24O3/c1-10(2)6-5-7-12(4,14)8-9-15-11(3)13/h10,14H,5-9H2,1-4H3
InChIKeyHVTJEOOVKFOGKL-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 109413
CID 109413
CID 14817293
CID 14817293
CID 21400551
CID 21400551
CID 139587612
CID 139587612
CID 14191732
CID 14191732
CID 129801922
CID 129801922
CID 3020061
CID 3020061
CID 21270829
CID 21270829
CID 14733968
CID 14733968
CID 10512912
CID 10512912
CID 11054351
CID 11054351
CID 11322866
CID 11322866

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,7-dimethyloctyl) acetate?
The IUPAC name of (3-hydroxy-3,7-dimethyloctyl) acetate (CID 87185393) is (3-hydroxy-3,7-dimethyloctyl) acetate.
What is the SMILES notation for (3-hydroxy-3,7-dimethyloctyl) acetate?
The canonical SMILES for (3-hydroxy-3,7-dimethyloctyl) acetate is CC(=O)OCCC(C)(O)CCCC(C)C.
What is the InChIKey of (3-hydroxy-3,7-dimethyloctyl) acetate?
The InChIKey is HVTJEOOVKFOGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-10(2)6-5-7-12(4,14)8-9-15-11(3)13/h10,14H,5-9H2,1-4H3.
What are the key properties of (3-hydroxy-3,7-dimethyloctyl) acetate?
(3-hydroxy-3,7-dimethyloctyl) acetate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,7-dimethyloctyl) acetate is sourced from PubChem (CID 87185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).