11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate

C28H54O6 — CID 22394993

IUPAC11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C28H54O6/c1-25(2)21-17-13-9-5-7-11-15-19-23-31-27(29)33-34-28(30)32-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyQYLYCIMKTCNLGY-UHFFFAOYSA-N
MW486.73 g/mol
LogP9.54
Rot. Bonds22

About 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate

11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate (PubChem CID 22394993) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate.

Molecular Properties

Compound Name11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate
PubChem CID22394993
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Name11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C28H54O6/c1-25(2)21-17-13-9-5-7-11-15-19-23-31-27(29)33-34-28(30)32-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3
InChIKeyQYLYCIMKTCNLGY-UHFFFAOYSA-N
XLogP9.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Dicetyl peroxydicarbonate
CID 62810
Peroxydicarbonic acid, C,C'-bis(2-ethylhexyl) ester
CID 85963
Bis-Propylheptyl Carbonate
CID 87573553
Peroxydicarbonic acid, C,C'-ditetradecyl ester
CID 104447
Isodecane, (methylidynetris(oxy))tris-
CID 117936
Carbonic acid, 2-ethylhexyl octadecyl ester
CID 59502822
Carbonic acid, dodecyl 2-ethylhexyl ester
CID 91693128
Carbonic acid, 2-ethylhexyl tetradecyl ester
CID 91693130
Carbonic acid, 2-ethylhexyl hexadecyl ester
CID 91693165
Bis(2-hexyldecyl) carbonate
CID 17958724
Peroxy-2-ethylhexylcarbonate
CID 54268758
Bis(2-butyloctyl) carbonate
CID 57161983

Frequently Asked Questions

What is the IUPAC name of 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate?
The IUPAC name of 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate (CID 22394993) is 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate.
What is the SMILES notation for 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate?
The canonical SMILES for 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate is CC(C)CCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate?
The InChIKey is QYLYCIMKTCNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6/c1-25(2)21-17-13-9-5-7-11-15-19-23-31-27(29)33-34-28(30)32-24-20-16-12-8-6-10-14-18-22-26(3)4/h25-26H,5-24H2,1-4H3.
What are the key properties of 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate?
11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate has a molecular weight of 486.73 g/mol, XLogP of 9.54, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecoxycarbonyloxy 11-methyldodecyl carbonate is sourced from PubChem (CID 22394993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).