(2-ethyl-3,5,5-trimethylhexyl) hexanoate

C17H34O2 — CID 57423770

IUPAC(2-ethyl-3,5,5-trimethylhexyl) hexanoate
SMILESCCCCCC(=O)OCC(CC)C(C)CC(C)(C)C
InChIInChI=1S/C17H34O2/c1-7-9-10-11-16(18)19-13-15(8-2)14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyDDLFGXCRCOQFBK-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.21
Rot. Bonds9

About (2-ethyl-3,5,5-trimethylhexyl) hexanoate

(2-ethyl-3,5,5-trimethylhexyl) hexanoate (PubChem CID 57423770) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is (2-ethyl-3,5,5-trimethylhexyl) hexanoate.

Molecular Properties

Compound Name(2-ethyl-3,5,5-trimethylhexyl) hexanoate
PubChem CID57423770
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name(2-ethyl-3,5,5-trimethylhexyl) hexanoate
SMILESCCCCCC(=O)OCC(CC)C(C)CC(C)(C)C
InChIInChI=1S/C17H34O2/c1-7-9-10-11-16(18)19-13-15(8-2)14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyDDLFGXCRCOQFBK-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
CID 166042620
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-ethyl-3-hydroxyhexyl) decanedioate
CID 134229647
2,4,4-trimethylheptyl hexanoate
CID 156561656
2-hydroxypropyl tricosanoate
CID 102118698
2,2-dichloroethyl hexadecanoate
CID 527760
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,5,5-trimethylhexyl) hexanoate?
The IUPAC name of (2-ethyl-3,5,5-trimethylhexyl) hexanoate (CID 57423770) is (2-ethyl-3,5,5-trimethylhexyl) hexanoate.
What is the SMILES notation for (2-ethyl-3,5,5-trimethylhexyl) hexanoate?
The canonical SMILES for (2-ethyl-3,5,5-trimethylhexyl) hexanoate is CCCCCC(=O)OCC(CC)C(C)CC(C)(C)C.
What is the InChIKey of (2-ethyl-3,5,5-trimethylhexyl) hexanoate?
The InChIKey is DDLFGXCRCOQFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-7-9-10-11-16(18)19-13-15(8-2)14(3)12-17(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of (2-ethyl-3,5,5-trimethylhexyl) hexanoate?
(2-ethyl-3,5,5-trimethylhexyl) hexanoate has a molecular weight of 270.46 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3,5,5-trimethylhexyl) hexanoate is sourced from PubChem (CID 57423770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).