2-methylpropyl pentyl carbonate;propane

C13H28O3 — CID 159689865

IUPAC2-methylpropyl pentyl carbonate;propane
SMILESCCC.CCCCCOC(=O)OCC(C)C
InChIInChI=1S/C10H20O3.C3H8/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-3-2/h9H,4-8H2,1-3H3;3H2,1-2H3
InChIKeyMWGRLLUULDABDP-UHFFFAOYSA-N
MW232.36 g/mol
LogP4.40
Rot. Bonds6

About 2-methylpropyl pentyl carbonate;propane

2-methylpropyl pentyl carbonate;propane (PubChem CID 159689865) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 2-methylpropyl pentyl carbonate;propane.

Molecular Properties

Compound Name2-methylpropyl pentyl carbonate;propane
PubChem CID159689865
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name2-methylpropyl pentyl carbonate;propane
SMILESCCC.CCCCCOC(=O)OCC(C)C
InChIInChI=1S/C10H20O3.C3H8/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-3-2/h9H,4-8H2,1-3H3;3H2,1-2H3
InChIKeyMWGRLLUULDABDP-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 54.40
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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Related Compounds

ethanol;2-methylpropyl pentyl carbonate
CID 174542240
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
2-methylpentyl pentyl carbonate
CID 129191725
heptyl octyl carbonate
CID 21498015
butyl pentyl carbonate
CID 545576
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
dioctyl carbonate
CID 174882674
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
butyl 2-methoxypropyl carbonate
CID 87247456
azane;dioctyl carbonate
CID 174626203

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl pentyl carbonate;propane?
The IUPAC name of 2-methylpropyl pentyl carbonate;propane (CID 159689865) is 2-methylpropyl pentyl carbonate;propane.
What is the SMILES notation for 2-methylpropyl pentyl carbonate;propane?
The canonical SMILES for 2-methylpropyl pentyl carbonate;propane is CCC.CCCCCOC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl pentyl carbonate;propane?
The InChIKey is MWGRLLUULDABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C3H8/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-3-2/h9H,4-8H2,1-3H3;3H2,1-2H3.
What are the key properties of 2-methylpropyl pentyl carbonate;propane?
2-methylpropyl pentyl carbonate;propane has a molecular weight of 232.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl pentyl carbonate;propane is sourced from PubChem (CID 159689865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).