1-pentoxypropan-2-yl formate

C9H18O3 — CID 54282831

IUPAC1-pentoxypropan-2-yl formate
SMILESCCCCCOCC(C)OC=O
InChIInChI=1S/C9H18O3/c1-3-4-5-6-11-7-9(2)12-8-10/h8-9H,3-7H2,1-2H3
InChIKeyUSTSXCUBBVMMDH-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds8

About 1-pentoxypropan-2-yl formate

1-pentoxypropan-2-yl formate (PubChem CID 54282831) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-pentoxypropan-2-yl formate.

Molecular Properties

Compound Name1-pentoxypropan-2-yl formate
PubChem CID54282831
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-pentoxypropan-2-yl formate
SMILESCCCCCOCC(C)OC=O
InChIInChI=1S/C9H18O3/c1-3-4-5-6-11-7-9(2)12-8-10/h8-9H,3-7H2,1-2H3
InChIKeyUSTSXCUBBVMMDH-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propoxypropoxy)pentane
CID 22002926
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(2-hexoxyethoxy)ethyl formate
CID 173130576
1-(2-propan-2-yloxypropoxy)octadecane
CID 144869865
1-pentoxypropan-2-yl acetate
CID 87356806
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
2-methyl-1-(1-octoxypropan-2-yloxy)decane
CID 23399371

Frequently Asked Questions

What is the IUPAC name of 1-pentoxypropan-2-yl formate?
The IUPAC name of 1-pentoxypropan-2-yl formate (CID 54282831) is 1-pentoxypropan-2-yl formate.
What is the SMILES notation for 1-pentoxypropan-2-yl formate?
The canonical SMILES for 1-pentoxypropan-2-yl formate is CCCCCOCC(C)OC=O.
What is the InChIKey of 1-pentoxypropan-2-yl formate?
The InChIKey is USTSXCUBBVMMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-5-6-11-7-9(2)12-8-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-pentoxypropan-2-yl formate?
1-pentoxypropan-2-yl formate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxypropan-2-yl formate is sourced from PubChem (CID 54282831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).