(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate

C14H26O4 — CID 88980796

IUPAC(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate
SMILESCCC(C)(CCC(C)C(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H26O4/c1-7-14(6,18-13(5)16)9-8-10(2)11(3)17-12(4)15/h10-11H,7-9H2,1-6H3
InChIKeyBBTWISBFAUULSJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds7

About (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate

(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate (PubChem CID 88980796) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate
PubChem CID88980796
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate
SMILESCCC(C)(CCC(C)C(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H26O4/c1-7-14(6,18-13(5)16)9-8-10(2)11(3)17-12(4)15/h10-11H,7-9H2,1-6H3
InChIKeyBBTWISBFAUULSJ-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate?
The IUPAC name of (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate (CID 88980796) is (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate.
What is the SMILES notation for (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate?
The canonical SMILES for (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate is CCC(C)(CCC(C)C(C)OC(C)=O)OC(C)=O.
What is the InChIKey of (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate?
The InChIKey is BBTWISBFAUULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-14(6,18-13(5)16)9-8-10(2)11(3)17-12(4)15/h10-11H,7-9H2,1-6H3.
What are the key properties of (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate?
(6-acetyloxy-3,6-dimethyloctan-2-yl) acetate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3,6-dimethyloctan-2-yl) acetate is sourced from PubChem (CID 88980796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).