2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate

C33H60O6 — CID 135188438

IUPAC2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate
SMILESCC/C=C/C(C)(C)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H60O6/c1-16-17-18-30(8,9)23-33(14,15)26(35)38-20-24(39-27(36)32(12,13)22-29(5,6)7)19-37-25(34)31(10,11)21-28(2,3)4/h17-18,24H,16,19-23H2,1-15H3/b18-17+
InChIKeyQSDBAZKIYTWJCH-ISLYRVAYSA-N
MW552.84 g/mol
LogP8.32
Rot. Bonds14

About 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate

2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate (PubChem CID 135188438) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate.

Molecular Properties

Compound Name2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate
PubChem CID135188438
Molecular FormulaC33H60O6
Molecular Weight552.84 g/mol
Exact Mass552.44
IUPAC Name2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate
SMILESCC/C=C/C(C)(C)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C33H60O6/c1-16-17-18-30(8,9)23-33(14,15)26(35)38-20-24(39-27(36)32(12,13)22-29(5,6)7)19-37-25(34)31(10,11)21-28(2,3)4/h17-18,24H,16,19-23H2,1-15H3/b18-17+
InChIKeyQSDBAZKIYTWJCH-ISLYRVAYSA-N
XLogP8.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate
CID 126626011
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
(1-ethoxy-3-methyl-1-oxopentan-2-yl) (5Z,8Z)-2,2,4,4,10,12,12-heptamethyltrideca-5,8-dienoate
CID 134605814
methyl (E)-2,2,4,4-tetramethylnon-5-enoate
CID 134380438
(Z)-2-hydroxy-2-methylhex-3-enamide
CID 146609859
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
methyl (E)-2,2,4,4-tetramethyldec-5-enoate
CID 126703602
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 121290246
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-(2,2,2-tribromoacetyl)oxybutyl 2,2,2-tribromoacetate
CID 139879427
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate?
The IUPAC name of 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate (CID 135188438) is 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate.
What is the SMILES notation for 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate?
The canonical SMILES for 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate is CC/C=C/C(C)(C)CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate?
The InChIKey is QSDBAZKIYTWJCH-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H60O6/c1-16-17-18-30(8,9)23-33(14,15)26(35)38-20-24(39-27(36)32(12,13)22-29(5,6)7)19-37-25(34)31(10,11)21-28(2,3)4/h17-18,24H,16,19-23H2,1-15H3/b18-17+.
What are the key properties of 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate?
2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate has a molecular weight of 552.84 g/mol, XLogP of 8.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate is sourced from PubChem (CID 135188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).