1-(4-hydroxybutan-2-yloxy)propan-2-yl formate

C8H16O4 — CID 158947423

IUPAC1-(4-hydroxybutan-2-yloxy)propan-2-yl formate
SMILESCC(COC(C)CCO)OC=O
InChIInChI=1S/C8H16O4/c1-7(3-4-9)11-5-8(2)12-6-10/h6-9H,3-5H2,1-2H3
InChIKeyJKZNTZXWOQAEGS-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.34
Rot. Bonds7

About 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate

1-(4-hydroxybutan-2-yloxy)propan-2-yl formate (PubChem CID 158947423) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate.

Molecular Properties

Compound Name1-(4-hydroxybutan-2-yloxy)propan-2-yl formate
PubChem CID158947423
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1-(4-hydroxybutan-2-yloxy)propan-2-yl formate
SMILESCC(COC(C)CCO)OC=O
InChIInChI=1S/C8H16O4/c1-7(3-4-9)11-5-8(2)12-6-10/h6-9H,3-5H2,1-2H3
InChIKeyJKZNTZXWOQAEGS-UHFFFAOYSA-N
XLogP0.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yloxypropan-2-yl formate
CID 139655513
(3S)-3-(2-methylbutoxy)butan-1-ol
CID 87892017
3-(2-methylbutoxy)butan-1-ol
CID 87892018
1-hydroxypropan-2-yl formate
CID 22152793
(5-hydroxy-3-methylpentan-2-yl) formate
CID 141091894
4-formyloxypentan-2-yl formate
CID 123880614
3-(2-hydroxyethoxy)butyl formate
CID 88906039
(3S)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841194
(3R)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841193
hydroxy-(4-hydroxybutan-2-yloxy)-oxoazanium
CID 101015590
3-(hydrazinylmethoxy)butan-1-ol
CID 167099986
formic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 88614617

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate?
The IUPAC name of 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate (CID 158947423) is 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate.
What is the SMILES notation for 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate?
The canonical SMILES for 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate is CC(COC(C)CCO)OC=O.
What is the InChIKey of 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate?
The InChIKey is JKZNTZXWOQAEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-7(3-4-9)11-5-8(2)12-6-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate?
1-(4-hydroxybutan-2-yloxy)propan-2-yl formate has a molecular weight of 176.21 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutan-2-yloxy)propan-2-yl formate is sourced from PubChem (CID 158947423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).