1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate

C39H70FNO6 — CID 144641501

IUPAC1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate
SMILESCCOC(=O)CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCC(=O)OF)OC(=O)CCCN(C)C
InChIInChI=1S/C39H70FNO6/c1-4-45-37(42)32-27-23-19-15-11-7-5-9-13-17-21-25-30-36(46-38(43)34-29-35-41(2)3)31-26-22-18-14-10-6-8-12-16-20-24-28-33-39(44)47-40/h11-12,15-16,36H,4-10,13-14,17-35H2,1-3H3/b15-11-,16-12-
InChIKeyITAQRJTVZKXNNM-NFLUSIDLSA-N
MW667.99 g/mol
LogP10.71
Rot. Bonds34

About 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate

1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate (PubChem CID 144641501) has the molecular formula C39H70FNO6 and a molecular weight of 667.99 g/mol. Its IUPAC name is 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate.

Molecular Properties

Compound Name1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate
PubChem CID144641501
Molecular FormulaC39H70FNO6
Molecular Weight667.99 g/mol
Exact Mass667.52
IUPAC Name1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate
SMILESCCOC(=O)CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCC(=O)OF)OC(=O)CCCN(C)C
InChIInChI=1S/C39H70FNO6/c1-4-45-37(42)32-27-23-19-15-11-7-5-9-13-17-21-25-30-36(46-38(43)34-29-35-41(2)3)31-26-22-18-14-10-6-8-12-16-20-24-28-33-39(44)47-40/h11-12,15-16,36H,4-10,13-14,17-35H2,1-3H3/b15-11-,16-12-
InChIKeyITAQRJTVZKXNNM-NFLUSIDLSA-N
XLogP10.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.99
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate?
The IUPAC name of 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate (CID 144641501) is 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate.
What is the SMILES notation for 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate?
The canonical SMILES for 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate is CCOC(=O)CCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCC(=O)OF)OC(=O)CCCN(C)C.
What is the InChIKey of 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate?
The InChIKey is ITAQRJTVZKXNNM-NFLUSIDLSA-N. The full InChI is InChI=1S/C39H70FNO6/c1-4-45-37(42)32-27-23-19-15-11-7-5-9-13-17-21-25-30-36(46-38(43)34-29-35-41(2)3)31-26-22-18-14-10-6-8-12-16-20-24-28-33-39(44)47-40/h11-12,15-16,36H,4-10,13-14,17-35H2,1-3H3/b15-11-,16-12-.
What are the key properties of 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate?
1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate has a molecular weight of 667.99 g/mol, XLogP of 10.71, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 31-O-fluoro (6Z,25Z)-16-[4-(dimethylamino)butanoyloxy]hentriaconta-6,25-dienedioate is sourced from PubChem (CID 144641501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).