2-butyl-3-fluorododec-2-enoic acid

C16H29FO2 — CID 87869147

IUPAC2-butyl-3-fluorododec-2-enoic acid
SMILESCCCCCCCCCC(F)=C(CCCC)C(=O)O
InChIInChI=1S/C16H29FO2/c1-3-5-7-8-9-10-11-13-15(17)14(16(18)19)12-6-4-2/h3-13H2,1-2H3,(H,18,19)
InChIKeyWNTWZEBFSCJQOA-UHFFFAOYSA-N
MW272.40 g/mol
LogP5.63
Rot. Bonds12

About 2-butyl-3-fluorododec-2-enoic acid

2-butyl-3-fluorododec-2-enoic acid (PubChem CID 87869147) has the molecular formula C16H29FO2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-butyl-3-fluorododec-2-enoic acid.

Molecular Properties

Compound Name2-butyl-3-fluorododec-2-enoic acid
PubChem CID87869147
Molecular FormulaC16H29FO2
Molecular Weight272.40 g/mol
Exact Mass272.22
IUPAC Name2-butyl-3-fluorododec-2-enoic acid
SMILESCCCCCCCCCC(F)=C(CCCC)C(=O)O
InChIInChI=1S/C16H29FO2/c1-3-5-7-8-9-10-11-13-15(17)14(16(18)19)12-6-4-2/h3-13H2,1-2H3,(H,18,19)
InChIKeyWNTWZEBFSCJQOA-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-fluorododec-2-enoic acid?
The IUPAC name of 2-butyl-3-fluorododec-2-enoic acid (CID 87869147) is 2-butyl-3-fluorododec-2-enoic acid.
What is the SMILES notation for 2-butyl-3-fluorododec-2-enoic acid?
The canonical SMILES for 2-butyl-3-fluorododec-2-enoic acid is CCCCCCCCCC(F)=C(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-3-fluorododec-2-enoic acid?
The InChIKey is WNTWZEBFSCJQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO2/c1-3-5-7-8-9-10-11-13-15(17)14(16(18)19)12-6-4-2/h3-13H2,1-2H3,(H,18,19).
What are the key properties of 2-butyl-3-fluorododec-2-enoic acid?
2-butyl-3-fluorododec-2-enoic acid has a molecular weight of 272.40 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-fluorododec-2-enoic acid is sourced from PubChem (CID 87869147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).