3-propan-2-yloxypropyl formate

C7H14O3 — CID 54266056

IUPAC3-propan-2-yloxypropyl formate
SMILESCC(C)OCCCOC=O
InChIInChI=1S/C7H14O3/c1-7(2)10-5-3-4-9-6-8/h6-7H,3-5H2,1-2H3
InChIKeyCGTQECDXMJWWEM-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds6

About 3-propan-2-yloxypropyl formate

3-propan-2-yloxypropyl formate (PubChem CID 54266056) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-propan-2-yloxypropyl formate.

Molecular Properties

Compound Name3-propan-2-yloxypropyl formate
PubChem CID54266056
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-propan-2-yloxypropyl formate
SMILESCC(C)OCCCOC=O
InChIInChI=1S/C7H14O3/c1-7(2)10-5-3-4-9-6-8/h6-7H,3-5H2,1-2H3
InChIKeyCGTQECDXMJWWEM-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxypropyl formate?
The IUPAC name of 3-propan-2-yloxypropyl formate (CID 54266056) is 3-propan-2-yloxypropyl formate.
What is the SMILES notation for 3-propan-2-yloxypropyl formate?
The canonical SMILES for 3-propan-2-yloxypropyl formate is CC(C)OCCCOC=O.
What is the InChIKey of 3-propan-2-yloxypropyl formate?
The InChIKey is CGTQECDXMJWWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-7(2)10-5-3-4-9-6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yloxypropyl formate?
3-propan-2-yloxypropyl formate has a molecular weight of 146.19 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxypropyl formate is sourced from PubChem (CID 54266056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).