2-(5-fluoropentyl)-3-methylbut-2-enedioic acid

C10H15FO4 — CID 123689432

IUPAC2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(CCCCCF)C(=O)O
InChIInChI=1S/C10H15FO4/c1-7(9(12)13)8(10(14)15)5-3-2-4-6-11/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPIZNTRBDSLRMDT-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.00
Rot. Bonds7

About 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid

2-(5-fluoropentyl)-3-methylbut-2-enedioic acid (PubChem CID 123689432) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
PubChem CID123689432
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
SMILESCC(C(=O)O)=C(CCCCCF)C(=O)O
InChIInChI=1S/C10H15FO4/c1-7(9(12)13)8(10(14)15)5-3-2-4-6-11/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPIZNTRBDSLRMDT-UHFFFAOYSA-N
XLogP2.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
CID 173390355
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(Z)-2-methyl-3-non-8-enylbut-2-enedioic acid
CID 71719769
12-fluorododecan-2-one
CID 11623
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
8-fluorooctanoic acid
CID 9616
17-fluoroheptadecanoic acid
CID 13401115
sodium (2Z)-2-(1-carboxyethylidene)hexadecanoate
CID 90661368
(E)-2-methyl-3-(4-oxo-4-trimethylsilyloxybutyl)but-2-enedioic acid
CID 151184176
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-[6-fluorohexanoyl(methyl)amino]acetic acid
CID 101279688

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid?
The IUPAC name of 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid (CID 123689432) is 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid is CC(C(=O)O)=C(CCCCCF)C(=O)O.
What is the InChIKey of 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid?
The InChIKey is PIZNTRBDSLRMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO4/c1-7(9(12)13)8(10(14)15)5-3-2-4-6-11/h2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid?
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid has a molecular weight of 218.22 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropentyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 123689432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).