2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid

C14H17FO2 — CID 114473256

IUPAC2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
SMILESC=C(C)CCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H17FO2/c1-10(2)7-8-12(14(16)17)9-11-5-3-4-6-13(11)15/h3-6,12H,1,7-9H2,2H3,(H,16,17)
InChIKeyTZGBYWNPIOHMCZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.43
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid

2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid (PubChem CID 114473256) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
PubChem CID114473256
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
SMILESC=C(C)CCC(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C14H17FO2/c1-10(2)7-8-12(14(16)17)9-11-5-3-4-6-13(11)15/h3-6,12H,1,7-9H2,2H3,(H,16,17)
InChIKeyTZGBYWNPIOHMCZ-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
2-[(2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590740
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
(5S)-5-amino-2-[(2-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 158593850
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
CID 159454907
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-fluorophenyl)propanoic acid
CID 102616907
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid (CID 114473256) is 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid is C=C(C)CCC(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid?
The InChIKey is TZGBYWNPIOHMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-10(2)7-8-12(14(16)17)9-11-5-3-4-6-13(11)15/h3-6,12H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid?
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid is sourced from PubChem (CID 114473256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).