fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate

C21H29FO5 — CID 145011372

IUPACfluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OF
InChIInChI=1S/C21H29FO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(26-21(24)25-18)16-14-17-20(23)27-22/h7-13,15,18-19H,2-6,14,16-17H2,1H3/b8-7+,10-9-,12-11+,15-13+
InChIKeyTVVOIMRVYZLLKT-XIKASTMESA-N
MW380.46 g/mol
LogP5.68
Rot. Bonds13

About fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate

fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate (PubChem CID 145011372) has the molecular formula C21H29FO5 and a molecular weight of 380.46 g/mol. Its IUPAC name is fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namefluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate
PubChem CID145011372
Molecular FormulaC21H29FO5
Molecular Weight380.46 g/mol
Exact Mass380.20
IUPAC Namefluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OF
InChIInChI=1S/C21H29FO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(26-21(24)25-18)16-14-17-20(23)27-22/h7-13,15,18-19H,2-6,14,16-17H2,1H3/b8-7+,10-9-,12-11+,15-13+
InChIKeyTVVOIMRVYZLLKT-XIKASTMESA-N
XLogP5.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11265912
methyl 2-tetradeca-1E,-3E-dienyl-1, 3-dioxolane-4-butanoate
CID 14852592
(+/-) Methyl 2-undeca-1E,3E-dienyl-1,3-dioxolane-4-butanoate
CID 14852605
4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
CID 14852607
4-(2-Undeca-1,3-dienyl-1,3-dioxolan-4-yl)butanoic acid
CID 53769058
ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate
CID 118021938
ethyl 4-[(4S,5R)-2-oxo-5-(3-oxoprop-1-enyl)-1,3-dioxolan-4-yl]butanoate
CID 123821420
Methyl 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
CID 134264083

Frequently Asked Questions

What is the IUPAC name of fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate (CID 145011372) is fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate is CCCCCC/C=C/C=C\C=C\C=C\C1OC(=O)OC1CCCC(=O)OF.
What is the InChIKey of fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate?
The InChIKey is TVVOIMRVYZLLKT-XIKASTMESA-N. The full InChI is InChI=1S/C21H29FO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(26-21(24)25-18)16-14-17-20(23)27-22/h7-13,15,18-19H,2-6,14,16-17H2,1H3/b8-7+,10-9-,12-11+,15-13+.
What are the key properties of fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate?
fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate has a molecular weight of 380.46 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 145011372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).