3-methylbutan-2-yl propyl carbonate

C9H18O3 — CID 59320477

IUPAC3-methylbutan-2-yl propyl carbonate
SMILESCCCOC(=O)OC(C)C(C)C
InChIInChI=1S/C9H18O3/c1-5-6-11-9(10)12-8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyGWFYYKISKBEEIG-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.59
Rot. Bonds4

About 3-methylbutan-2-yl propyl carbonate

3-methylbutan-2-yl propyl carbonate (PubChem CID 59320477) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methylbutan-2-yl propyl carbonate.

Molecular Properties

Compound Name3-methylbutan-2-yl propyl carbonate
PubChem CID59320477
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-methylbutan-2-yl propyl carbonate
SMILESCCCOC(=O)OC(C)C(C)C
InChIInChI=1S/C9H18O3/c1-5-6-11-9(10)12-8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyGWFYYKISKBEEIG-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl propyl carbonate?
The IUPAC name of 3-methylbutan-2-yl propyl carbonate (CID 59320477) is 3-methylbutan-2-yl propyl carbonate.
What is the SMILES notation for 3-methylbutan-2-yl propyl carbonate?
The canonical SMILES for 3-methylbutan-2-yl propyl carbonate is CCCOC(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl propyl carbonate?
The InChIKey is GWFYYKISKBEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-11-9(10)12-8(4)7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl propyl carbonate?
3-methylbutan-2-yl propyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl propyl carbonate is sourced from PubChem (CID 59320477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).