bis(2-propylheptyl) carbonate

C21H42O3 — CID 87573553

IUPACbis(2-propylheptyl) carbonate
SMILESCCCCCC(CCC)COC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C21H42O3/c1-5-9-11-15-19(13-7-3)17-23-21(22)24-18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyZXQZAGPPJDDWSM-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.13
Rot. Bonds16

About bis(2-propylheptyl) carbonate

bis(2-propylheptyl) carbonate (PubChem CID 87573553) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is bis(2-propylheptyl) carbonate.

Molecular Properties

Compound Namebis(2-propylheptyl) carbonate
PubChem CID87573553
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namebis(2-propylheptyl) carbonate
SMILESCCCCCC(CCC)COC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C21H42O3/c1-5-9-11-15-19(13-7-3)17-23-21(22)24-18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyZXQZAGPPJDDWSM-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.13
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 bis(2-propylheptyl) carbonate?
The IUPAC name of bis(2-propylheptyl) carbonate (CID 87573553) is bis(2-propylheptyl) carbonate.
What is the SMILES notation for bis(2-propylheptyl) carbonate?
The canonical SMILES for bis(2-propylheptyl) carbonate is CCCCCC(CCC)COC(=O)OCC(CCC)CCCCC.
What is the InChIKey of bis(2-propylheptyl) carbonate?
The InChIKey is ZXQZAGPPJDDWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-5-9-11-15-19(13-7-3)17-23-21(22)24-18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of bis(2-propylheptyl) carbonate?
bis(2-propylheptyl) carbonate has a molecular weight of 342.56 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylheptyl) carbonate is sourced from PubChem (CID 87573553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).