1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate

C28H54O12 — CID 88505275

IUPAC1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate
SMILESCCCCCC(OCC)C(OCC)(OCC)OC(=O)OOC(=O)OC(OCC)(OCC)C(CCCCC)OCC
InChIInChI=1S/C28H54O12/c1-9-17-19-21-23(31-11-3)27(33-13-5,34-14-6)37-25(29)39-40-26(30)38-28(35-15-7,36-16-8)24(32-12-4)22-20-18-10-2/h23-24H,9-22H2,1-8H3
InChIKeyGUPZZJIMBQISNP-UHFFFAOYSA-N
MW582.73 g/mol
LogP6.63
Rot. Bonds24

About 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate

1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate (PubChem CID 88505275) has the molecular formula C28H54O12 and a molecular weight of 582.73 g/mol. Its IUPAC name is 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate.

Molecular Properties

Compound Name1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate
PubChem CID88505275
Molecular FormulaC28H54O12
Molecular Weight582.73 g/mol
Exact Mass582.36
IUPAC Name1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate
SMILESCCCCCC(OCC)C(OCC)(OCC)OC(=O)OOC(=O)OC(OCC)(OCC)C(CCCCC)OCC
InChIInChI=1S/C28H54O12/c1-9-17-19-21-23(31-11-3)27(33-13-5,34-14-6)37-25(29)39-40-26(30)38-28(35-15-7,36-16-8)24(32-12-4)22-20-18-10-2/h23-24H,9-22H2,1-8H3
InChIKeyGUPZZJIMBQISNP-UHFFFAOYSA-N
XLogP6.63
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

5-butyl-5,6-diethoxytetradecane
CID 150193114
7,8-diethoxy-7-hexylhexadecane
CID 151716164
1,1,2,2,3-pentaethoxydecyl hydrogen sulfate
CID 88642884
(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
2-ethoxyicosanoic acid
CID 86106777
3-ethoxyundecan-2-one
CID 10262699
4-(1,1,1-triethoxydecan-2-yloxy)phenol
CID 150429547
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
methyl 1,1,1-trichlorooctan-2-yl carbonate
CID 20558388

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate?
The IUPAC name of 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate (CID 88505275) is 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate.
What is the SMILES notation for 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate?
The canonical SMILES for 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate is CCCCCC(OCC)C(OCC)(OCC)OC(=O)OOC(=O)OC(OCC)(OCC)C(CCCCC)OCC.
What is the InChIKey of 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate?
The InChIKey is GUPZZJIMBQISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O12/c1-9-17-19-21-23(31-11-3)27(33-13-5,34-14-6)37-25(29)39-40-26(30)38-28(35-15-7,36-16-8)24(32-12-4)22-20-18-10-2/h23-24H,9-22H2,1-8H3.
What are the key properties of 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate?
1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate has a molecular weight of 582.73 g/mol, XLogP of 6.63, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triethoxyheptoxycarbonyloxy 1,1,2-triethoxyheptyl carbonate is sourced from PubChem (CID 88505275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).