(3-hexyloxiran-2-yl)methyl formate

C10H18O3 — CID 101414177

IUPAC(3-hexyloxiran-2-yl)methyl formate
SMILESCCCCCCC1OC1COC=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-9-10(13-9)7-12-8-11/h8-10H,2-7H2,1H3
InChIKeyCMTAOFLYNKTKTN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds8

About (3-hexyloxiran-2-yl)methyl formate

(3-hexyloxiran-2-yl)methyl formate (PubChem CID 101414177) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3-hexyloxiran-2-yl)methyl formate.

Molecular Properties

Compound Name(3-hexyloxiran-2-yl)methyl formate
PubChem CID101414177
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3-hexyloxiran-2-yl)methyl formate
SMILESCCCCCCC1OC1COC=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-9-10(13-9)7-12-8-11/h8-10H,2-7H2,1H3
InChIKeyCMTAOFLYNKTKTN-UHFFFAOYSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hexyloxiran-2-yl)methyl formate?
The IUPAC name of (3-hexyloxiran-2-yl)methyl formate (CID 101414177) is (3-hexyloxiran-2-yl)methyl formate.
What is the SMILES notation for (3-hexyloxiran-2-yl)methyl formate?
The canonical SMILES for (3-hexyloxiran-2-yl)methyl formate is CCCCCCC1OC1COC=O.
What is the InChIKey of (3-hexyloxiran-2-yl)methyl formate?
The InChIKey is CMTAOFLYNKTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-6-9-10(13-9)7-12-8-11/h8-10H,2-7H2,1H3.
What are the key properties of (3-hexyloxiran-2-yl)methyl formate?
(3-hexyloxiran-2-yl)methyl formate has a molecular weight of 186.25 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyloxiran-2-yl)methyl formate is sourced from PubChem (CID 101414177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).