[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate

C17H32O4 — CID 139749107

IUPAC[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate
SMILESCCCC(=O)OCC(CC)CC(CC)COC(=O)C(C)C
InChIInChI=1S/C17H32O4/c1-6-9-16(18)20-11-14(7-2)10-15(8-3)12-21-17(19)13(4)5/h13-15H,6-12H2,1-5H3
InChIKeyDHLXMNSXAUFUAF-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds11

About [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate

[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate (PubChem CID 139749107) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate.

Molecular Properties

Compound Name[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate
PubChem CID139749107
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate
SMILESCCCC(=O)OCC(CC)CC(CC)COC(=O)C(C)C
InChIInChI=1S/C17H32O4/c1-6-9-16(18)20-11-14(7-2)10-15(8-3)12-21-17(19)13(4)5/h13-15H,6-12H2,1-5H3
InChIKeyDHLXMNSXAUFUAF-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylbutyl 2-methylpropanoate
CID 551315
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514
bis(2-ethylbutyl) butanedioate
CID 87567542
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-aminopropyl butanoate
CID 87536199
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2-ethylhexyl 4-methylpentanoate
CID 134988368
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
butanoic acid;2-methylpropyl 2-methylpropanoate
CID 174912688

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate?
The IUPAC name of [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate (CID 139749107) is [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate.
What is the SMILES notation for [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate?
The canonical SMILES for [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate is CCCC(=O)OCC(CC)CC(CC)COC(=O)C(C)C.
What is the InChIKey of [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate?
The InChIKey is DHLXMNSXAUFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-9-16(18)20-11-14(7-2)10-15(8-3)12-21-17(19)13(4)5/h13-15H,6-12H2,1-5H3.
What are the key properties of [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate?
[2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(2-methylpropanoyloxymethyl)hexyl] butanoate is sourced from PubChem (CID 139749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).