[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate

C73H120O10 — CID 102114633

IUPAC[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate
SMILESC#CCOCC(COCC#C)(COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1)COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C73H120O10/c1-7-13-17-21-25-29-33-37-41-45-51-78-67-55-65(56-68(59-67)79-52-46-42-38-34-30-26-22-18-14-8-2)71(74)82-63-73(61-76-49-11-5,62-77-50-12-6)64-83-72(75)66-57-69(80-53-47-43-39-35-31-27-23-19-15-9-3)60-70(58-66)81-54-48-44-40-36-32-28-24-20-16-10-4/h5-6,55-60H,7-10,13-54,61-64H2,1-4H3
InChIKeyYSGWPIBRCWWKBA-UHFFFAOYSA-N
MW1157.75 g/mol
LogP20.19
Rot. Bonds60

About [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate

[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate (PubChem CID 102114633) has the molecular formula C73H120O10 and a molecular weight of 1157.75 g/mol. Its IUPAC name is [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate.

Molecular Properties

Compound Name[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate
PubChem CID102114633
Molecular FormulaC73H120O10
Molecular Weight1157.75 g/mol
Exact Mass1156.89
IUPAC Name[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate
SMILESC#CCOCC(COCC#C)(COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1)COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C73H120O10/c1-7-13-17-21-25-29-33-37-41-45-51-78-67-55-65(56-68(59-67)79-52-46-42-38-34-30-26-22-18-14-8-2)71(74)82-63-73(61-76-49-11-5,62-77-50-12-6)64-83-72(75)66-57-69(80-53-47-43-39-35-31-27-23-19-15-9-3)60-70(58-66)81-54-48-44-40-36-32-28-24-20-16-10-4/h5-6,55-60H,7-10,13-54,61-64H2,1-4H3
InChIKeyYSGWPIBRCWWKBA-UHFFFAOYSA-N
XLogP20.19
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.75
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3,5-di(pentadecoxy)benzamide
CID 69275649
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate?
The IUPAC name of [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate (CID 102114633) is [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate.
What is the SMILES notation for [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate?
The canonical SMILES for [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate is C#CCOCC(COCC#C)(COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1)COC(=O)c1cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c1.
What is the InChIKey of [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate?
The InChIKey is YSGWPIBRCWWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H120O10/c1-7-13-17-21-25-29-33-37-41-45-51-78-67-55-65(56-68(59-67)79-52-46-42-38-34-30-26-22-18-14-8-2)71(74)82-63-73(61-76-49-11-5,62-77-50-12-6)64-83-72(75)66-57-69(80-53-47-43-39-35-31-27-23-19-15-9-3)60-70(58-66)81-54-48-44-40-36-32-28-24-20-16-10-4/h5-6,55-60H,7-10,13-54,61-64H2,1-4H3.
What are the key properties of [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate?
[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate has a molecular weight of 1157.75 g/mol, XLogP of 20.19, 60 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate is sourced from PubChem (CID 102114633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).