[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

C23H32O5 — CID 44562098

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O
InChIInChI=1S/C23H32O5/c1-5-6-7-8-9-10-19-13-23(14-24,28-21(19)25)15-27-22(26)20-17(3)11-16(2)12-18(20)4/h10-12,24H,5-9,13-15H2,1-4H3/b19-10-
InChIKeyHYKHXWSUSMDGMG-GRSHGNNSSA-N
MW388.50 g/mol
LogP4.34
Rot. Bonds9

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 44562098) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID44562098
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O
InChIInChI=1S/C23H32O5/c1-5-6-7-8-9-10-19-13-23(14-24,28-21(19)25)15-27-22(26)20-17(3)11-16(2)12-18(20)4/h10-12,24H,5-9,13-15H2,1-4H3/b19-10-
InChIKeyHYKHXWSUSMDGMG-GRSHGNNSSA-N
XLogP4.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Trioctyl trimellitate
CID 18725
Triallyl trimellitate
CID 75903
Triisodecyl Trimellitate
CID 169794
Tri-n-octyl trimellitate
CID 6960
Triisononyl trimellitate
CID 104635
Tributyl benzene-1,2,4-tricarboxylate
CID 74411
1,2,4-Benzenetricarboxylic acid, 1,2,4-triisotridecyl ester
CID 175037
Tri(tridecyl) benzene-1,2,4-tricarboxylate
CID 3023588
Tridecyl Trimellitate
CID 61333
Trihexyl benzene-1,2,4-tricarboxylate
CID 73718
Trinonyl benzene-1,2,4-tricarboxylate
CID 517694
Triisooctyl trimellitate
CID 21871905

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (CID 44562098) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is HYKHXWSUSMDGMG-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H32O5/c1-5-6-7-8-9-10-19-13-23(14-24,28-21(19)25)15-27-22(26)20-17(3)11-16(2)12-18(20)4/h10-12,24H,5-9,13-15H2,1-4H3/b19-10-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 388.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 44562098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).