13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid

C16H29FO4 — CID 87187225

IUPAC13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
SMILESCOC(=O)C(C)(CCCCCCCCCCCF)C(=O)O
InChIInChI=1S/C16H29FO4/c1-16(14(18)19,15(20)21-2)12-10-8-6-4-3-5-7-9-11-13-17/h3-13H2,1-2H3,(H,18,19)
InChIKeySHORJNBAPOZNQX-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.12
Rot. Bonds13

About 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid

13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid (PubChem CID 87187225) has the molecular formula C16H29FO4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid.

Molecular Properties

Compound Name13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
PubChem CID87187225
Molecular FormulaC16H29FO4
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
SMILESCOC(=O)C(C)(CCCCCCCCCCCF)C(=O)O
InChIInChI=1S/C16H29FO4/c1-16(14(18)19,15(20)21-2)12-10-8-6-4-3-5-7-9-11-13-17/h3-13H2,1-2H3,(H,18,19)
InChIKeySHORJNBAPOZNQX-UHFFFAOYSA-N
XLogP4.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
4-(2-hydroxyethoxy)-2-methoxycarbonyl-2-methylbutanoic acid
CID 114899523
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
6-methoxy-2-methyl-2-(methylcarbamoyl)hexanoic acid
CID 114900096
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899466
2,2,3,3,4,4,18-heptafluorooctadecanoic acid
CID 139914542
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid?
The IUPAC name of 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid (CID 87187225) is 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid.
What is the SMILES notation for 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid?
The canonical SMILES for 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid is COC(=O)C(C)(CCCCCCCCCCCF)C(=O)O.
What is the InChIKey of 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid?
The InChIKey is SHORJNBAPOZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FO4/c1-16(14(18)19,15(20)21-2)12-10-8-6-4-3-5-7-9-11-13-17/h3-13H2,1-2H3,(H,18,19).
What are the key properties of 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid?
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid has a molecular weight of 304.40 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid is sourced from PubChem (CID 87187225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).