1,1,2,2,3,3,3-heptafluoropropyl octacosanoate

C31H55F7O2 — CID 54123311

IUPAC1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H55F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(39)40-31(37,38)29(32,33)30(34,35)36/h2-27H2,1H3
InChIKeyNPFNIBGGASFAHA-UHFFFAOYSA-N
MW592.77 g/mol
LogP12.48
Rot. Bonds28

About 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate

1,1,2,2,3,3,3-heptafluoropropyl octacosanoate (PubChem CID 54123311) has the molecular formula C31H55F7O2 and a molecular weight of 592.77 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
PubChem CID54123311
Molecular FormulaC31H55F7O2
Molecular Weight592.77 g/mol
Exact Mass592.41
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H55F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(39)40-31(37,38)29(32,33)30(34,35)36/h2-27H2,1H3
InChIKeyNPFNIBGGASFAHA-UHFFFAOYSA-N
XLogP12.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20979428
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CID 175252629
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
tert-butyl dodecanoate;hydrate
CID 159574999
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate (CID 54123311) is 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate?
The InChIKey is NPFNIBGGASFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(39)40-31(37,38)29(32,33)30(34,35)36/h2-27H2,1H3.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate?
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate has a molecular weight of 592.77 g/mol, XLogP of 12.48, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl octacosanoate is sourced from PubChem (CID 54123311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).