2-propoxybutyl formate

C8H16O3 — CID 56995849

IUPAC2-propoxybutyl formate
SMILESCCCOC(CC)COC=O
InChIInChI=1S/C8H16O3/c1-3-5-11-8(4-2)6-10-7-9/h7-8H,3-6H2,1-2H3
InChIKeyBXHHXWGCZVEBMZ-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.36
Rot. Bonds7

About 2-propoxybutyl formate

2-propoxybutyl formate (PubChem CID 56995849) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-propoxybutyl formate.

Molecular Properties

Compound Name2-propoxybutyl formate
PubChem CID56995849
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-propoxybutyl formate
SMILESCCCOC(CC)COC=O
InChIInChI=1S/C8H16O3/c1-3-5-11-8(4-2)6-10-7-9/h7-8H,3-6H2,1-2H3
InChIKeyBXHHXWGCZVEBMZ-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutoxy)butyl formate
CID 58489169
2-ethylpentyl formate
CID 19982810
3-propoxyheptane
CID 91289422
2-iodopropyl formate
CID 87289117
N-methyl-2-propoxybutan-1-amine
CID 62452056
2,4-diethylheptyl formate
CID 54536990
4-propoxyhex-1-yne
CID 173332850
propan-1-ol;propyl formate
CID 19366236
2-(1,2-dibutoxyethoxy)ethyl formate
CID 57319136
4-propoxyhex-1-enyl hypofluorite
CID 173387860
2-[2-[2-[1-(2-propoxyethoxy)butan-2-yloxy]ethoxy]ethoxy]ethanol
CID 140916891
3-(2-methoxyethoxy)pentanal
CID 123489699

Frequently Asked Questions

What is the IUPAC name of 2-propoxybutyl formate?
The IUPAC name of 2-propoxybutyl formate (CID 56995849) is 2-propoxybutyl formate.
What is the SMILES notation for 2-propoxybutyl formate?
The canonical SMILES for 2-propoxybutyl formate is CCCOC(CC)COC=O.
What is the InChIKey of 2-propoxybutyl formate?
The InChIKey is BXHHXWGCZVEBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-5-11-8(4-2)6-10-7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-propoxybutyl formate?
2-propoxybutyl formate has a molecular weight of 160.21 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxybutyl formate is sourced from PubChem (CID 56995849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).