[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate

C32H60O7 — CID 23531591

IUPAC[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCOCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C32H60O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-25-32(26-37-29(2)33,27-38-30(3)34)28-39-31(4)35/h5-28H2,1-4H3
InChIKeyPWTNPPFHIFMZHY-UHFFFAOYSA-N
MW556.83 g/mol
LogP8.11
Rot. Bonds28

About [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate

[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate (PubChem CID 23531591) has the molecular formula C32H60O7 and a molecular weight of 556.83 g/mol. Its IUPAC name is [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate.

Molecular Properties

Compound Name[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
PubChem CID23531591
Molecular FormulaC32H60O7
Molecular Weight556.83 g/mol
Exact Mass556.43
IUPAC Name[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
SMILESCCCCCCCCCCCCCCCCCCCCCOCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C32H60O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-25-32(26-37-29(2)33,27-38-30(3)34)28-39-31(4)35/h5-28H2,1-4H3
InChIKeyPWTNPPFHIFMZHY-UHFFFAOYSA-N
XLogP8.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
3-octoxypropyl acetate
CID 21272964
2-(2-decoxyethoxy)ethyl acetate
CID 526732
[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
CID 21225087
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
ethene;nonyl acetate
CID 170451195
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2,2-bis(acetyloxymethyl)-3-hexadecoxypropoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 11007411
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate?
The IUPAC name of [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate (CID 23531591) is [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate.
What is the SMILES notation for [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate?
The canonical SMILES for [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate is CCCCCCCCCCCCCCCCCCCCCOCC(COC(C)=O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate?
The InChIKey is PWTNPPFHIFMZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-25-32(26-37-29(2)33,27-38-30(3)34)28-39-31(4)35/h5-28H2,1-4H3.
What are the key properties of [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate?
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate has a molecular weight of 556.83 g/mol, XLogP of 8.11, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate is sourced from PubChem (CID 23531591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).