[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate

C61H114O8 — CID 23550610

IUPAC[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)C1CCCCCCCCCCCC1
InChIInChI=1S/C61H114O8/c1-4-7-10-13-16-19-22-29-34-39-44-49-57(62)66-52-61(53-67-58(63)50-45-40-35-30-23-20-17-14-11-8-5-2,54-68-59(64)51-46-41-36-31-24-21-18-15-12-9-6-3)55-69-60(65)56-47-42-37-32-27-25-26-28-33-38-43-48-56/h56H,4-55H2,1-3H3
InChIKeyFLJZPQJUHRWIIW-UHFFFAOYSA-N
MW975.57 g/mol
LogP18.56
Rot. Bonds45

About [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate

[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate (PubChem CID 23550610) has the molecular formula C61H114O8 and a molecular weight of 975.57 g/mol. Its IUPAC name is [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate.

Molecular Properties

Compound Name[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
PubChem CID23550610
Molecular FormulaC61H114O8
Molecular Weight975.57 g/mol
Exact Mass974.85
IUPAC Name[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)C1CCCCCCCCCCCC1
InChIInChI=1S/C61H114O8/c1-4-7-10-13-16-19-22-29-34-39-44-49-57(62)66-52-61(53-67-58(63)50-45-40-35-30-23-20-17-14-11-8-5-2,54-68-59(64)51-46-41-36-31-24-21-18-15-12-9-6-3)55-69-60(65)56-47-42-37-32-27-25-26-28-33-38-43-48-56/h56H,4-55H2,1-3H3
InChIKeyFLJZPQJUHRWIIW-UHFFFAOYSA-N
XLogP18.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.57
LogP ≤ 518.56
H-Bond Donors ≤ 50
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'}

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Related Compounds

[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate?
The IUPAC name of [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate (CID 23550610) is [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate.
What is the SMILES notation for [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate?
The canonical SMILES for [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)C1CCCCCCCCCCCC1.
What is the InChIKey of [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate?
The InChIKey is FLJZPQJUHRWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H114O8/c1-4-7-10-13-16-19-22-29-34-39-44-49-57(62)66-52-61(53-67-58(63)50-45-40-35-30-23-20-17-14-11-8-5-2,54-68-59(64)51-46-41-36-31-24-21-18-15-12-9-6-3)55-69-60(65)56-47-42-37-32-27-25-26-28-33-38-43-48-56/h56H,4-55H2,1-3H3.
What are the key properties of [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate?
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate has a molecular weight of 975.57 g/mol, XLogP of 18.56, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate is sourced from PubChem (CID 23550610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).