bis(3-ethoxyheptan-2-yl) carbonate

C19H38O5 — CID 87841190

IUPACbis(3-ethoxyheptan-2-yl) carbonate
SMILESCCCCC(OCC)C(C)OC(=O)OC(C)C(CCCC)OCC
InChIInChI=1S/C19H38O5/c1-7-11-13-17(21-9-3)15(5)23-19(20)24-16(6)18(22-10-4)14-12-8-2/h15-18H,7-14H2,1-6H3
InChIKeyDMJQULKZSHCWPB-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.11
Rot. Bonds14

About bis(3-ethoxyheptan-2-yl) carbonate

bis(3-ethoxyheptan-2-yl) carbonate (PubChem CID 87841190) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is bis(3-ethoxyheptan-2-yl) carbonate.

Molecular Properties

Compound Namebis(3-ethoxyheptan-2-yl) carbonate
PubChem CID87841190
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Namebis(3-ethoxyheptan-2-yl) carbonate
SMILESCCCCC(OCC)C(C)OC(=O)OC(C)C(CCCC)OCC
InChIInChI=1S/C19H38O5/c1-7-11-13-17(21-9-3)15(5)23-19(20)24-16(6)18(22-10-4)14-12-8-2/h15-18H,7-14H2,1-6H3
InChIKeyDMJQULKZSHCWPB-UHFFFAOYSA-N
XLogP5.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-ethoxy-2-methylheptane
CID 3086090
butyl 3-ethoxybutan-2-yl carbonate
CID 87247453
ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
3-ethoxy-2-methyldodecane
CID 78302637
diheptan-3-yl carbonate
CID 87131933
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
CID 122517268
1,1-diethoxy-3-ethylheptan-2-one
CID 165358267
ethyl 2-methylhexanoate
CID 12714009
4-ethoxyoctan-3-one
CID 83226323
3-methylheptan-2-yl acetate
CID 91461140

Frequently Asked Questions

What is the IUPAC name of bis(3-ethoxyheptan-2-yl) carbonate?
The IUPAC name of bis(3-ethoxyheptan-2-yl) carbonate (CID 87841190) is bis(3-ethoxyheptan-2-yl) carbonate.
What is the SMILES notation for bis(3-ethoxyheptan-2-yl) carbonate?
The canonical SMILES for bis(3-ethoxyheptan-2-yl) carbonate is CCCCC(OCC)C(C)OC(=O)OC(C)C(CCCC)OCC.
What is the InChIKey of bis(3-ethoxyheptan-2-yl) carbonate?
The InChIKey is DMJQULKZSHCWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5/c1-7-11-13-17(21-9-3)15(5)23-19(20)24-16(6)18(22-10-4)14-12-8-2/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(3-ethoxyheptan-2-yl) carbonate?
bis(3-ethoxyheptan-2-yl) carbonate has a molecular weight of 346.51 g/mol, XLogP of 5.11, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethoxyheptan-2-yl) carbonate is sourced from PubChem (CID 87841190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).