tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate

C22H34O9 — CID 134235353

IUPACtris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate
SMILESC=COCCOC(=O)CCC(CC(CC)C(=O)OCCOC=C)C(=O)OCCOC=C
InChIInChI=1S/C22H34O9/c1-5-18(21(24)30-15-12-27-7-3)17-19(22(25)31-16-13-28-8-4)9-10-20(23)29-14-11-26-6-2/h6-8,18-19H,2-5,9-17H2,1H3
InChIKeyFUSQMAOMTIJEQD-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.91
Rot. Bonds20

About tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate

tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate (PubChem CID 134235353) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate
PubChem CID134235353
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Nametris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate
SMILESC=COCCOC(=O)CCC(CC(CC)C(=O)OCCOC=C)C(=O)OCCOC=C
InChIInChI=1S/C22H34O9/c1-5-18(21(24)30-15-12-27-7-3)17-19(22(25)31-16-13-28-8-4)9-10-20(23)29-14-11-26-6-2/h6-8,18-19H,2-5,9-17H2,1H3
InChIKeyFUSQMAOMTIJEQD-UHFFFAOYSA-N
XLogP2.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate
CID 90444859
Diethyl 2-heptylpentanedioate
CID 134916732
Diethyl 2-nonylpentanedioate
CID 102387144
Bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
CID 20661435
3-O-butyl 5-O-ethyl 1-O-(2-hydroxyethyl) 1-methylheptane-1,3,5-tricarboxylate
CID 20685815
7-(2-Ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 20798545
1-O-(2-methoxyethyl) 3-O,5-O-dimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 21136783
1-O-(2-methoxypropyl) 3-O,5-O-dimethyl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 53827037
Tetramethyl tetradecane-1,6,8,14-tetracarboxylate
CID 54012981
CID 57599544
CID 57599544
1-O-butyl 5-O-[2-(2-propylpentanoyloxy)ethyl] 2,4,4-trimethyl-2-propylpentanedioate
CID 57841515
Didodecyl 4-(3-dodecoxy-3-oxopropyl)-8-(tetradecanoyloxymethyl)undecanedioate
CID 58105556

Frequently Asked Questions

What is the IUPAC name of tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate?
The IUPAC name of tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate (CID 134235353) is tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate.
What is the SMILES notation for tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate?
The canonical SMILES for tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate is C=COCCOC(=O)CCC(CC(CC)C(=O)OCCOC=C)C(=O)OCCOC=C.
What is the InChIKey of tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate?
The InChIKey is FUSQMAOMTIJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O9/c1-5-18(21(24)30-15-12-27-7-3)17-19(22(25)31-16-13-28-8-4)9-10-20(23)29-14-11-26-6-2/h6-8,18-19H,2-5,9-17H2,1H3.
What are the key properties of tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate?
tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.91, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethenoxyethyl) heptane-1,3,5-tricarboxylate is sourced from PubChem (CID 134235353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).