7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate

C29H56O4 — CID 91717937

IUPAC7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C29H56O4/c1-4-7-9-10-11-12-13-14-15-16-17-21-25-32-28(30)23-19-18-20-24-29(31)33-26-27(6-3)22-8-5-2/h27H,4-26H2,1-3H3
InChIKeyWYPOEVXWPYFFHC-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.94
Rot. Bonds25

About 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate

7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate (PubChem CID 91717937) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate.

Molecular Properties

Compound Name7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
PubChem CID91717937
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C29H56O4/c1-4-7-9-10-11-12-13-14-15-16-17-21-25-32-28(30)23-19-18-20-24-29(31)33-26-27(6-3)22-8-5-2/h27H,4-26H2,1-3H3
InChIKeyWYPOEVXWPYFFHC-UHFFFAOYSA-N
XLogP8.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.94
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
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
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
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211

Frequently Asked Questions

What is the IUPAC name of 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate?
The IUPAC name of 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate (CID 91717937) is 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate.
What is the SMILES notation for 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate?
The canonical SMILES for 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate is CCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate?
The InChIKey is WYPOEVXWPYFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-4-7-9-10-11-12-13-14-15-16-17-21-25-32-28(30)23-19-18-20-24-29(31)33-26-27(6-3)22-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate?
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.94, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate is sourced from PubChem (CID 91717937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).