(5-acetyloxy-4-hydroxypentyl) acetate

C9H16O5 — CID 74929582

IUPAC(5-acetyloxy-4-hydroxypentyl) acetate
SMILESCC(=O)OCCCC(O)COC(C)=O
InChIInChI=1S/C9H16O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h9,12H,3-6H2,1-2H3
InChIKeyIINLCSVXAQHGFW-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.25
Rot. Bonds6

About (5-acetyloxy-4-hydroxypentyl) acetate

(5-acetyloxy-4-hydroxypentyl) acetate (PubChem CID 74929582) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (5-acetyloxy-4-hydroxypentyl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-4-hydroxypentyl) acetate
PubChem CID74929582
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(5-acetyloxy-4-hydroxypentyl) acetate
SMILESCC(=O)OCCCC(O)COC(C)=O
InChIInChI=1S/C9H16O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h9,12H,3-6H2,1-2H3
InChIKeyIINLCSVXAQHGFW-UHFFFAOYSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4-hydroxypentyl) acetate?
The IUPAC name of (5-acetyloxy-4-hydroxypentyl) acetate (CID 74929582) is (5-acetyloxy-4-hydroxypentyl) acetate.
What is the SMILES notation for (5-acetyloxy-4-hydroxypentyl) acetate?
The canonical SMILES for (5-acetyloxy-4-hydroxypentyl) acetate is CC(=O)OCCCC(O)COC(C)=O.
What is the InChIKey of (5-acetyloxy-4-hydroxypentyl) acetate?
The InChIKey is IINLCSVXAQHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h9,12H,3-6H2,1-2H3.
What are the key properties of (5-acetyloxy-4-hydroxypentyl) acetate?
(5-acetyloxy-4-hydroxypentyl) acetate has a molecular weight of 204.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4-hydroxypentyl) acetate is sourced from PubChem (CID 74929582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).