[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate

C16H32O5 — CID 118390492

IUPAC[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate
SMILESCCCOC(CCC)OCCC(CCC(C)O)OC(C)=O
InChIInChI=1S/C16H32O5/c1-5-7-16(19-11-6-2)20-12-10-15(21-14(4)18)9-8-13(3)17/h13,15-17H,5-12H2,1-4H3
InChIKeyVYRFXLWZYUMVIR-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.04
Rot. Bonds13

About [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate

[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate (PubChem CID 118390492) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate.

Molecular Properties

Compound Name[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate
PubChem CID118390492
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate
SMILESCCCOC(CCC)OCCC(CCC(C)O)OC(C)=O
InChIInChI=1S/C16H32O5/c1-5-7-16(19-11-6-2)20-12-10-15(21-14(4)18)9-8-13(3)17/h13,15-17H,5-12H2,1-4H3
InChIKeyVYRFXLWZYUMVIR-UHFFFAOYSA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate?
The IUPAC name of [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate (CID 118390492) is [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate.
What is the SMILES notation for [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate?
The canonical SMILES for [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate is CCCOC(CCC)OCCC(CCC(C)O)OC(C)=O.
What is the InChIKey of [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate?
The InChIKey is VYRFXLWZYUMVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5/c1-5-7-16(19-11-6-2)20-12-10-15(21-14(4)18)9-8-13(3)17/h13,15-17H,5-12H2,1-4H3.
What are the key properties of [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate?
[6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate has a molecular weight of 304.43 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-1-(1-propoxybutoxy)heptan-3-yl] acetate is sourced from PubChem (CID 118390492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).