ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate

C18H34O5 — CID 122517219

IUPACethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate
SMILESCCOC(=O)OC(CC(C)C)C(CC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O5/c1-8-18(12-14(6)7,16(19)21-9-2)15(11-13(4)5)23-17(20)22-10-3/h13-15H,8-12H2,1-7H3
InChIKeyJWNKETOSAXMRMW-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.58
Rot. Bonds10

About ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate

ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate (PubChem CID 122517219) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate
PubChem CID122517219
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Nameethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate
SMILESCCOC(=O)OC(CC(C)C)C(CC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O5/c1-8-18(12-14(6)7,16(19)21-9-2)15(11-13(4)5)23-17(20)22-10-3/h13-15H,8-12H2,1-7H3
InChIKeyJWNKETOSAXMRMW-UHFFFAOYSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)pentanoate
CID 122517412
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
CID 122517299
ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
CID 122517265
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
CID 12042577
ethyl 2-(2-ethoxycarbonyloxyethyl)-2,4-dimethylpentanoate
CID 122517263
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
3-ethoxycarbonyl-2,3-diethylpentanoic acid
CID 89049085
ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
CID 114868881

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate (CID 122517219) is ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate is CCOC(=O)OC(CC(C)C)C(CC)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate?
The InChIKey is JWNKETOSAXMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-8-18(12-14(6)7,16(19)21-9-2)15(11-13(4)5)23-17(20)22-10-3/h13-15H,8-12H2,1-7H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate?
ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate has a molecular weight of 330.47 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 122517219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).