2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate

C26H50O4 — CID 13071650

IUPAC2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCOC(=O)CC(CC)CCCC
InChIInChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-26(28)29-20-16-14-12-11-13-15-19-25(27)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyRQRBKGDKFXLRCX-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.63
Rot. Bonds21

About 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate

2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate (PubChem CID 13071650) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate.

Molecular Properties

Compound Name2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
PubChem CID13071650
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCOC(=O)CC(CC)CCCC
InChIInChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-26(28)29-20-16-14-12-11-13-15-19-25(27)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyRQRBKGDKFXLRCX-UHFFFAOYSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.63
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

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
dioctyl 3-ethyltridecanedioate
CID 87117223
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
dibutyl 3-ethyltridecanedioate
CID 87116234
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate?
The IUPAC name of 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate (CID 13071650) is 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate.
What is the SMILES notation for 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate?
The canonical SMILES for 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate is CCCCC(CC)COC(=O)CCCCCCCCOC(=O)CC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate?
The InChIKey is RQRBKGDKFXLRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-26(28)29-20-16-14-12-11-13-15-19-25(27)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate?
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate has a molecular weight of 426.68 g/mol, XLogP of 7.63, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate is sourced from PubChem (CID 13071650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).