pentyl propyl carbonate

C9H18O3 — CID 6420385

IUPACpentyl propyl carbonate
SMILESCCCCCOC(=O)OCCC
InChIInChI=1S/C9H18O3/c1-3-5-6-8-12-9(10)11-7-4-2/h3-8H2,1-2H3
InChIKeySCSDLMBSTOZBPZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds6

About pentyl propyl carbonate

pentyl propyl carbonate (PubChem CID 6420385) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is pentyl propyl carbonate.

Molecular Properties

Compound Namepentyl propyl carbonate
PubChem CID6420385
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepentyl propyl carbonate
SMILESCCCCCOC(=O)OCCC
InChIInChI=1S/C9H18O3/c1-3-5-6-8-12-9(10)11-7-4-2/h3-8H2,1-2H3
InChIKeySCSDLMBSTOZBPZ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl propyl carbonate?
The IUPAC name of pentyl propyl carbonate (CID 6420385) is pentyl propyl carbonate.
What is the SMILES notation for pentyl propyl carbonate?
The canonical SMILES for pentyl propyl carbonate is CCCCCOC(=O)OCCC.
What is the InChIKey of pentyl propyl carbonate?
The InChIKey is SCSDLMBSTOZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-8-12-9(10)11-7-4-2/h3-8H2,1-2H3.
What are the key properties of pentyl propyl carbonate?
pentyl propyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl propyl carbonate is sourced from PubChem (CID 6420385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).