1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate

C13H26O8 — CID 88625127

IUPAC1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate
SMILESCCCC(OC)(OC)OOC(=O)OC(CCC)(OC)OC
InChIInChI=1S/C13H26O8/c1-7-9-12(15-3,16-4)19-11(14)20-21-13(17-5,18-6)10-8-2/h7-10H2,1-6H3
InChIKeyMXYMDIJIXZZFOY-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.56
Rot. Bonds11

About 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate

1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate (PubChem CID 88625127) has the molecular formula C13H26O8 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate.

Molecular Properties

Compound Name1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate
PubChem CID88625127
Molecular FormulaC13H26O8
Molecular Weight310.34 g/mol
Exact Mass310.16
IUPAC Name1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate
SMILESCCCC(OC)(OC)OOC(=O)OC(CCC)(OC)OC
InChIInChI=1S/C13H26O8/c1-7-9-12(15-3,16-4)19-11(14)20-21-13(17-5,18-6)10-8-2/h7-10H2,1-6H3
InChIKeyMXYMDIJIXZZFOY-UHFFFAOYSA-N
XLogP2.56
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
2-methylpentan-2-yl 2,4,4-trimethylhexan-2-yloxy carbonate
CID 171749532
1,1-dimethoxypropyl hydrogen carbonate
CID 175172904
3-methoxy-3-methylhexan-2-one
CID 83225432
2-[(2-methylpropan-2-yl)oxy]-2-propylpentanoic acid
CID 114989189
bis(2-methylprop-2-enoic acid);1,1,1-trimethoxypropane
CID 88807806
5,5-dimethoxyoctan-4-one
CID 15697897
acetic acid;2-methoxypentan-2-ol
CID 130404021
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
methyl 2-methoxy-2-methylhexaneperoxoate
CID 174751115

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate?
The IUPAC name of 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate (CID 88625127) is 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate.
What is the SMILES notation for 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate?
The canonical SMILES for 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate is CCCC(OC)(OC)OOC(=O)OC(CCC)(OC)OC.
What is the InChIKey of 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate?
The InChIKey is MXYMDIJIXZZFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O8/c1-7-9-12(15-3,16-4)19-11(14)20-21-13(17-5,18-6)10-8-2/h7-10H2,1-6H3.
What are the key properties of 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate?
1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate has a molecular weight of 310.34 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxybutoxy 1,1-dimethoxybutyl carbonate is sourced from PubChem (CID 88625127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).