ethanol;2-methylpropyl pentyl carbonate

C12H26O4 — CID 174542240

IUPACethanol;2-methylpropyl pentyl carbonate
SMILESCCCCCOC(=O)OCC(C)C.CCO
InChIInChI=1S/C10H20O3.C2H6O/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-2-3/h9H,4-8H2,1-3H3;3H,2H2,1H3
InChIKeyRNODLVJKRLPXPM-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.98
Rot. Bonds6

About ethanol;2-methylpropyl pentyl carbonate

ethanol;2-methylpropyl pentyl carbonate (PubChem CID 174542240) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethanol;2-methylpropyl pentyl carbonate.

Molecular Properties

Compound Nameethanol;2-methylpropyl pentyl carbonate
PubChem CID174542240
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Nameethanol;2-methylpropyl pentyl carbonate
SMILESCCCCCOC(=O)OCC(C)C.CCO
InChIInChI=1S/C10H20O3.C2H6O/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-2-3/h9H,4-8H2,1-3H3;3H,2H2,1H3
InChIKeyRNODLVJKRLPXPM-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl pentyl carbonate;propane
CID 159689865
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
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
butyl pentyl carbonate
CID 545576
dioctyl carbonate
CID 174882674
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
decyl 2,3-dihydroxypropyl carbonate
CID 11265856
butyl 2-methoxypropyl carbonate
CID 87247456

Frequently Asked Questions

What is the IUPAC name of ethanol;2-methylpropyl pentyl carbonate?
The IUPAC name of ethanol;2-methylpropyl pentyl carbonate (CID 174542240) is ethanol;2-methylpropyl pentyl carbonate.
What is the SMILES notation for ethanol;2-methylpropyl pentyl carbonate?
The canonical SMILES for ethanol;2-methylpropyl pentyl carbonate is CCCCCOC(=O)OCC(C)C.CCO.
What is the InChIKey of ethanol;2-methylpropyl pentyl carbonate?
The InChIKey is RNODLVJKRLPXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C2H6O/c1-4-5-6-7-12-10(11)13-8-9(2)3;1-2-3/h9H,4-8H2,1-3H3;3H,2H2,1H3.
What are the key properties of ethanol;2-methylpropyl pentyl carbonate?
ethanol;2-methylpropyl pentyl carbonate has a molecular weight of 234.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-methylpropyl pentyl carbonate is sourced from PubChem (CID 174542240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).