ethane;methyl phenyl carbonate

C14H26O3 — CID 91113838

IUPACethane;methyl phenyl carbonate
SMILESCC.CC.CC.COC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O3.3C2H6/c1-10-8(9)11-7-5-3-2-4-6-7;3*1-2/h2-6H,1H3;3*1-2H3
InChIKeyBIMLBTPZBXVAEQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.91
Rot. Bonds1

About ethane;methyl phenyl carbonate

ethane;methyl phenyl carbonate (PubChem CID 91113838) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethane;methyl phenyl carbonate.

Molecular Properties

Compound Nameethane;methyl phenyl carbonate
PubChem CID91113838
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethane;methyl phenyl carbonate
SMILESCC.CC.CC.COC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O3.3C2H6/c1-10-8(9)11-7-5-3-2-4-6-7;3*1-2/h2-6H,1H3;3*1-2H3
InChIKeyBIMLBTPZBXVAEQ-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl carbonate;methyl phenyl carbonate
CID 70311897
methyl (4-phenoxyphenyl) carbonate
CID 19704468
dimethyl carbonate;methanol;methyl phenyl carbonate;phenol
CID 158199044
diphenyl carbonate;ethane;molecular iodine
CID 159087497
dibenzofuran;methyl phenyl carbonate
CID 158446922
phenyl (2S)-2-methoxypropanoate
CID 12621314
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
diphenyl oxalate;ethane
CID 162013592
diphenyl carbonate;phenyl acetate
CID 90936233
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310

Frequently Asked Questions

What is the IUPAC name of ethane;methyl phenyl carbonate?
The IUPAC name of ethane;methyl phenyl carbonate (CID 91113838) is ethane;methyl phenyl carbonate.
What is the SMILES notation for ethane;methyl phenyl carbonate?
The canonical SMILES for ethane;methyl phenyl carbonate is CC.CC.CC.COC(=O)Oc1ccccc1.
What is the InChIKey of ethane;methyl phenyl carbonate?
The InChIKey is BIMLBTPZBXVAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.3C2H6/c1-10-8(9)11-7-5-3-2-4-6-7;3*1-2/h2-6H,1H3;3*1-2H3.
What are the key properties of ethane;methyl phenyl carbonate?
ethane;methyl phenyl carbonate has a molecular weight of 242.36 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl phenyl carbonate is sourced from PubChem (CID 91113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).