[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate

C16H29FO2 — CID 167096265

IUPAC[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate
SMILESCC(C)(C)CCCCCCCC(=O)OCC/C=C\F
InChIInChI=1S/C16H29FO2/c1-16(2,3)12-8-6-4-5-7-11-15(18)19-14-10-9-13-17/h9,13H,4-8,10-12,14H2,1-3H3/b13-9-
InChIKeyHFTYDGQEIVJUFP-LCYFTJDESA-N
MW272.40 g/mol
LogP5.18
Rot. Bonds10

About [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate

[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate (PubChem CID 167096265) has the molecular formula C16H29FO2 and a molecular weight of 272.40 g/mol. Its IUPAC name is [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate.

Molecular Properties

Compound Name[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate
PubChem CID167096265
Molecular FormulaC16H29FO2
Molecular Weight272.40 g/mol
Exact Mass272.22
IUPAC Name[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate
SMILESCC(C)(C)CCCCCCCC(=O)OCC/C=C\F
InChIInChI=1S/C16H29FO2/c1-16(2,3)12-8-6-4-5-7-11-15(18)19-14-10-9-13-17/h9,13H,4-8,10-12,14H2,1-3H3/b13-9-
InChIKeyHFTYDGQEIVJUFP-LCYFTJDESA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate?
The IUPAC name of [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate (CID 167096265) is [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate.
What is the SMILES notation for [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate?
The canonical SMILES for [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate is CC(C)(C)CCCCCCCC(=O)OCC/C=C\F.
What is the InChIKey of [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate?
The InChIKey is HFTYDGQEIVJUFP-LCYFTJDESA-N. The full InChI is InChI=1S/C16H29FO2/c1-16(2,3)12-8-6-4-5-7-11-15(18)19-14-10-9-13-17/h9,13H,4-8,10-12,14H2,1-3H3/b13-9-.
What are the key properties of [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate?
[(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate has a molecular weight of 272.40 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-fluorobut-3-enyl] 9,9-dimethyldecanoate is sourced from PubChem (CID 167096265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).