2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate

C33H44O8 — CID 6455691

IUPAC2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate
SMILESCC(C)CCCCCC(=O)OCC(C)(CO)COC(=O)c1ccc(C(C)(C)C)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C25H40O5.C8H4O3/c1-19(2)10-8-7-9-11-22(27)29-17-25(6,16-26)18-30-23(28)20-12-14-21(15-13-20)24(3,4)5;9-7-5-3-1-2-4-6(5)8(10)11-7/h12-15,19,26H,7-11,16-18H2,1-6H3;1-4H
InChIKeyLYDHHXNEVSINDT-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.29
Rot. Bonds12

About 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate

2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate (PubChem CID 6455691) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate
PubChem CID6455691
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate
SMILESCC(C)CCCCCC(=O)OCC(C)(CO)COC(=O)c1ccc(C(C)(C)C)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C25H40O5.C8H4O3/c1-19(2)10-8-7-9-11-22(27)29-17-25(6,16-26)18-30-23(28)20-12-14-21(15-13-20)24(3,4)5;9-7-5-3-1-2-4-6(5)8(10)11-7/h12-15,19,26H,7-11,16-18H2,1-6H3;1-4H
InChIKeyLYDHHXNEVSINDT-UHFFFAOYSA-N
XLogP6.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[3-hydroxy-2-(5-hydroxyhexanoyloxymethyl)-2-methylpropyl] 5-hydroxyhexanoate
CID 101287119
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
14-methylpentadecyl benzoate
CID 141181298
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate?
The IUPAC name of 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate (CID 6455691) is 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate.
What is the SMILES notation for 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate?
The canonical SMILES for 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate is CC(C)CCCCCC(=O)OCC(C)(CO)COC(=O)c1ccc(C(C)(C)C)cc1.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate?
The InChIKey is LYDHHXNEVSINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5.C8H4O3/c1-19(2)10-8-7-9-11-22(27)29-17-25(6,16-26)18-30-23(28)20-12-14-21(15-13-20)24(3,4)5;9-7-5-3-1-2-4-6(5)8(10)11-7/h12-15,19,26H,7-11,16-18H2,1-6H3;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate?
2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate has a molecular weight of 568.71 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-(7-methyloctanoyloxy)propyl] 4-tert-butylbenzoate is sourced from PubChem (CID 6455691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).