ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate

C18H34O5 — CID 122517265

IUPACethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
SMILESCCCC(OC(=O)OCC)C(CCC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O5/c1-7-11-15(23-17(20)22-10-4)18(12-8-2,13-14(5)6)16(19)21-9-3/h14-15H,7-13H2,1-6H3
InChIKeyOOTLFXIVARRPMP-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.72
Rot. Bonds11

About ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate

ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate (PubChem CID 122517265) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
PubChem CID122517265
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Nameethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate
SMILESCCCC(OC(=O)OCC)C(CCC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H34O5/c1-7-11-15(23-17(20)22-10-4)18(12-8-2,13-14(5)6)16(19)21-9-3/h14-15H,7-13H2,1-6H3
InChIKeyOOTLFXIVARRPMP-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)heptanoate
CID 122517299
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)pentanoate
CID 122517412
ethyl 3-ethoxycarbonyloxy-2-ethyl-5-methyl-2-(2-methylpropyl)hexanoate
CID 122517219
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethane;ethyl heptan-4-yl carbonate
CID 143752690
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
ethyl 2-(2-ethoxycarbonyloxyethyl)-2,4-dimethylpentanoate
CID 122517263
azane;propyl 3-methyl-2,2-dipropylhexanoate
CID 174805444
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
1-ethoxybutyl ethyl carbonate
CID 87247979
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate (CID 122517265) is ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate is CCCC(OC(=O)OCC)C(CCC)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate?
The InChIKey is OOTLFXIVARRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-7-11-15(23-17(20)22-10-4)18(12-8-2,13-14(5)6)16(19)21-9-3/h14-15H,7-13H2,1-6H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate?
ethyl 3-ethoxycarbonyloxy-2-(2-methylpropyl)-2-propylhexanoate has a molecular weight of 330.47 g/mol, XLogP of 4.72, 11 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-methylpropyl)-2-propylhexanoate is sourced from PubChem (CID 122517265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).