ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate

C18H34O4 — CID 175057143

IUPACethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-7-9-12-17(3,4)16(20)22-14-11-10-13-18(5,6)15(19)21-8-2/h7-14H2,1-6H3
InChIKeyQXNSGFYHSBEBCA-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.51
Rot. Bonds11

About ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate

ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate (PubChem CID 175057143) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
PubChem CID175057143
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Nameethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
SMILESCCCCC(C)(C)C(=O)OCCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C18H34O4/c1-7-9-12-17(3,4)16(20)22-14-11-10-13-18(5,6)15(19)21-8-2/h7-14H2,1-6H3
InChIKeyQXNSGFYHSBEBCA-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl 2,2-dimethylhexanoate
CID 130456484
heptyl 2,2-dimethylpentanoate
CID 138486216
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
propyl 2,2-dimethylhexadecanoate
CID 57107993
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
didecyl 2,2,14,14-tetramethyl-8-oxopentadecanedioate
CID 169321325
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
pentyl 2,2-dimethylbutanoate
CID 59940538
pentyl 11-amino-2,2,12-trimethyltridecanoate
CID 20518074
tridecyl 2-butyl-2-methyldecanoate
CID 175549124

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate?
The IUPAC name of ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate (CID 175057143) is ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate is CCCCC(C)(C)C(=O)OCCCCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate?
The InChIKey is QXNSGFYHSBEBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-9-12-17(3,4)16(20)22-14-11-10-13-18(5,6)15(19)21-8-2/h7-14H2,1-6H3.
What are the key properties of ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate?
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate has a molecular weight of 314.47 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate is sourced from PubChem (CID 175057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).