[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate

C68H126O7 — CID 153328104

IUPAC[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCCC(=O)OC(C)(C)C)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H126O7/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-71-63-60-62(67(70)74-59-55-65(69)75-68(4,5)6)61-64(72-57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66(63)73-58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h60-61H,7-59H2,1-6H3
InChIKeyUBTRDGQVCVZBKN-UHFFFAOYSA-N
MW1055.75 g/mol
LogP22.50
Rot. Bonds58

About [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate

[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328104) has the molecular formula C68H126O7 and a molecular weight of 1055.75 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
PubChem CID153328104
Molecular FormulaC68H126O7
Molecular Weight1055.75 g/mol
Exact Mass1054.95
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCCC(=O)OC(C)(C)C)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H126O7/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-71-63-60-62(67(70)74-59-55-65(69)75-68(4,5)6)61-64(72-57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66(63)73-58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h60-61H,7-59H2,1-6H3
InChIKeyUBTRDGQVCVZBKN-UHFFFAOYSA-N
XLogP22.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.75
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate (CID 153328104) is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCCC(=O)OC(C)(C)C)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate?
The InChIKey is UBTRDGQVCVZBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H126O7/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56-71-63-60-62(67(70)74-59-55-65(69)75-68(4,5)6)61-64(72-57-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66(63)73-58-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h60-61H,7-59H2,1-6H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate?
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate has a molecular weight of 1055.75 g/mol, XLogP of 22.50, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 153328104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).