(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate

C15H26O6 — CID 123398756

IUPAC(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate
SMILESCC(=O)OC(C)C(C)C(OC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C15H26O6/c1-8(2)14(20-12(6)17)15(21-13(7)18)9(3)10(4)19-11(5)16/h8-10,14-15H,1-7H3
InChIKeyPJXIQQNERAJOOV-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.09
Rot. Bonds7

About (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate

(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate (PubChem CID 123398756) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate
PubChem CID123398756
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate
SMILESCC(=O)OC(C)C(C)C(OC(C)=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C15H26O6/c1-8(2)14(20-12(6)17)15(21-13(7)18)9(3)10(4)19-11(5)16/h8-10,14-15H,1-7H3
InChIKeyPJXIQQNERAJOOV-UHFFFAOYSA-N
XLogP2.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate (CID 123398756) is (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate is CC(=O)OC(C)C(C)C(OC(C)=O)C(OC(C)=O)C(C)C.
What is the InChIKey of (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate?
The InChIKey is PJXIQQNERAJOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-8(2)14(20-12(6)17)15(21-13(7)18)9(3)10(4)19-11(5)16/h8-10,14-15H,1-7H3.
What are the key properties of (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate?
(4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate has a molecular weight of 302.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-3,6-dimethylheptan-2-yl) acetate is sourced from PubChem (CID 123398756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).