ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate

C20H38O5 — CID 122517299

IUPACethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
SMILESCCCCC(OC(=O)OCC)C(CC(C)C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C20H38O5/c1-8-11-12-17(25-19(22)24-10-3)20(13-15(4)5,14-16(6)7)18(21)23-9-2/h15-17H,8-14H2,1-7H3
InChIKeyFMXLUTUKGVVJEJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.36
Rot. Bonds12

About ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate

ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate (PubChem CID 122517299) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
PubChem CID122517299
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Nameethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
SMILESCCCCC(OC(=O)OCC)C(CC(C)C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C20H38O5/c1-8-11-12-17(25-19(22)24-10-3)20(13-15(4)5,14-16(6)7)18(21)23-9-2/h15-17H,8-14H2,1-7H3
InChIKeyFMXLUTUKGVVJEJ-UHFFFAOYSA-N
XLogP5.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)pentanoate
CID 122517412
ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
CID 122517265
ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate
CID 122517219
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
CID 122517268
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
2,2-dimethylheptan-3-yl carbamate
CID 175434709
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate (CID 122517299) is ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate is CCCCC(OC(=O)OCC)C(CC(C)C)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate?
The InChIKey is FMXLUTUKGVVJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-8-11-12-17(25-19(22)24-10-3)20(13-15(4)5,14-16(6)7)18(21)23-9-2/h15-17H,8-14H2,1-7H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate?
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate has a molecular weight of 358.52 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate is sourced from PubChem (CID 122517299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).