(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate

C16H22O6 — CID 91704527

IUPAC(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1OC(=O)OCC(C)C
InChIInChI=1S/C16H22O6/c1-4-5-10-19-15(17)21-13-8-6-7-9-14(13)22-16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBGMIFSBZSYVIAA-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.17
Rot. Bonds7

About (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate

(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate (PubChem CID 91704527) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate.

Molecular Properties

Compound Name(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
PubChem CID91704527
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1OC(=O)OCC(C)C
InChIInChI=1S/C16H22O6/c1-4-5-10-19-15(17)21-13-8-6-7-9-14(13)22-16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBGMIFSBZSYVIAA-UHFFFAOYSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239801
[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 90908921
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
(2-aminophenyl) pentyl carbonate
CID 139745164
butyl (2-decylphenyl) carbonate
CID 67182932
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
2-methylpropyl pentyl carbonate;propane
CID 159689865
naphthalen-1-yl pentyl carbonate
CID 175011067
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
[2-(2-methylpropoxycarbonyloxy)phenyl] furan-2-carboxylate
CID 91700704
octyl (2-pentylphenyl) carbonate
CID 67181173

Frequently Asked Questions

What is the IUPAC name of (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate?
The IUPAC name of (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate (CID 91704527) is (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate.
What is the SMILES notation for (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate?
The canonical SMILES for (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate is CCCCOC(=O)Oc1ccccc1OC(=O)OCC(C)C.
What is the InChIKey of (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate?
The InChIKey is BGMIFSBZSYVIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-4-5-10-19-15(17)21-13-8-6-7-9-14(13)22-16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate?
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate has a molecular weight of 310.35 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate is sourced from PubChem (CID 91704527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).