ethane;ethyl heptan-4-yl carbonate

C12H26O3 — CID 143752690

IUPACethane;ethyl heptan-4-yl carbonate
SMILESCC.CCCC(CCC)OC(=O)OCC
InChIInChI=1S/C10H20O3.C2H6/c1-4-7-9(8-5-2)13-10(11)12-6-3;1-2/h9H,4-8H2,1-3H3;1-2H3
InChIKeyHDEFNJITGWHEMT-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.15
Rot. Bonds6

About ethane;ethyl heptan-4-yl carbonate

ethane;ethyl heptan-4-yl carbonate (PubChem CID 143752690) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;ethyl heptan-4-yl carbonate.

Molecular Properties

Compound Nameethane;ethyl heptan-4-yl carbonate
PubChem CID143752690
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Nameethane;ethyl heptan-4-yl carbonate
SMILESCC.CCCC(CCC)OC(=O)OCC
InChIInChI=1S/C10H20O3.C2H6/c1-4-7-9(8-5-2)13-10(11)12-6-3;1-2/h9H,4-8H2,1-3H3;1-2H3
InChIKeyHDEFNJITGWHEMT-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxybutyl ethyl carbonate
CID 87247979
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl hex-1-en-3-yl carbonate
CID 11073871
ethyl 1-methoxypentan-3-yl carbonate
CID 155575061
ethyl 3-ethoxycarbonyloxy-2-propylpentanoate
CID 122517341
(313C)heptan-4-yl acetate
CID 117065532
5-bromopentyl dodecan-4-yl carbonate
CID 164551944
[1-ethoxycarbonyloxy-3-(methylamino)propan-2-yl] ethyl carbonate;hydrochloride
CID 86600930
ethyl 1-fluoroethyl carbonate
CID 11491942
[1-ethoxycarbonyloxy-3-(methylamino)propan-2-yl] ethyl carbonate
CID 59769507
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
CID 122517268

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl heptan-4-yl carbonate?
The IUPAC name of ethane;ethyl heptan-4-yl carbonate (CID 143752690) is ethane;ethyl heptan-4-yl carbonate.
What is the SMILES notation for ethane;ethyl heptan-4-yl carbonate?
The canonical SMILES for ethane;ethyl heptan-4-yl carbonate is CC.CCCC(CCC)OC(=O)OCC.
What is the InChIKey of ethane;ethyl heptan-4-yl carbonate?
The InChIKey is HDEFNJITGWHEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C2H6/c1-4-7-9(8-5-2)13-10(11)12-6-3;1-2/h9H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl heptan-4-yl carbonate?
ethane;ethyl heptan-4-yl carbonate has a molecular weight of 218.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl heptan-4-yl carbonate is sourced from PubChem (CID 143752690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).