2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate

C14H26O12 — CID 87109601

IUPAC2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
SMILESCCCOC(=O)OCCC.COC(=O)OC.O=C(O)OCCOC(=O)O
InChIInChI=1S/C7H14O3.C4H6O6.C3H6O3/c1-3-5-9-7(8)10-6-4-2;5-3(6)9-1-2-10-4(7)8;1-5-3(4)6-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1-2H3
InChIKeyNMHVCUCADCAUEV-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.73
Rot. Bonds7

About 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate

2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate (PubChem CID 87109601) has the molecular formula C14H26O12 and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate.

Molecular Properties

Compound Name2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
PubChem CID87109601
Molecular FormulaC14H26O12
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
SMILESCCCOC(=O)OCCC.COC(=O)OC.O=C(O)OCCOC(=O)O
InChIInChI=1S/C7H14O3.C4H6O6.C3H6O3/c1-3-5-9-7(8)10-6-4-2;5-3(6)9-1-2-10-4(7)8;1-5-3(4)6-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1-2H3
InChIKeyNMHVCUCADCAUEV-UHFFFAOYSA-N
XLogP2.73
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
1-methoxypropane;methyl propyl carbonate
CID 159112216
pentafluoro-λ5-phosphane;propyl hydrogen carbonate
CID 160745918
2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
CID 159910135
chloromethyl propyl carbonate
CID 22595330
butyl hydrogen carbonate
CID 157271096
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
2-carboxyoxyethyl butanoate
CID 140975603
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702
2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl methyl carbonate
CID 87247613
butyl 2-methoxyethyl carbonate;hydrochloride
CID 169424294
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate?
The IUPAC name of 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate (CID 87109601) is 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate.
What is the SMILES notation for 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate?
The canonical SMILES for 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate is CCCOC(=O)OCCC.COC(=O)OC.O=C(O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate?
The InChIKey is NMHVCUCADCAUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C4H6O6.C3H6O3/c1-3-5-9-7(8)10-6-4-2;5-3(6)9-1-2-10-4(7)8;1-5-3(4)6-2/h3-6H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1-2H3.
What are the key properties of 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate?
2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate has a molecular weight of 386.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate is sourced from PubChem (CID 87109601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).