3,7-dimethyloctyl acetate

C12H24O2 — CID 30249

IUPAC3,7-dimethyloctyl acetate
SMILESCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
InChIKeyXFPXWDJICXBWRU-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About 3,7-dimethyloctyl acetate

3,7-dimethyloctyl acetate (PubChem CID 30249) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3,7-dimethyloctyl acetate.

Molecular Properties

Compound Name3,7-dimethyloctyl acetate
PubChem CID30249
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3,7-dimethyloctyl acetate
SMILESCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
InChIKeyXFPXWDJICXBWRU-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl acetate?
The IUPAC name of 3,7-dimethyloctyl acetate (CID 30249) is 3,7-dimethyloctyl acetate.
What is the SMILES notation for 3,7-dimethyloctyl acetate?
The canonical SMILES for 3,7-dimethyloctyl acetate is CC(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of 3,7-dimethyloctyl acetate?
The InChIKey is XFPXWDJICXBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3.
What are the key properties of 3,7-dimethyloctyl acetate?
3,7-dimethyloctyl acetate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl acetate is sourced from PubChem (CID 30249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).