6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid

C24H33FO3 — CID 19013887

IUPAC6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCCCC1C=C(OCc2ccccc2)C=CC1(F)C(=O)O
InChIInChI=1S/C24H33FO3/c1-2-3-4-5-6-7-8-12-15-21-18-22(16-17-24(21,25)23(26)27)28-19-20-13-10-9-11-14-20/h9-11,13-14,16-18,21H,2-8,12,15,19H2,1H3,(H,26,27)
InChIKeyOSUSIVIYIKTZIV-UHFFFAOYSA-N
MW388.52 g/mol
LogP6.60
Rot. Bonds13

About 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid

6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 19013887) has the molecular formula C24H33FO3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID19013887
Molecular FormulaC24H33FO3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCCCC1C=C(OCc2ccccc2)C=CC1(F)C(=O)O
InChIInChI=1S/C24H33FO3/c1-2-3-4-5-6-7-8-12-15-21-18-22(16-17-24(21,25)23(26)27)28-19-20-13-10-9-11-14-20/h9-11,13-14,16-18,21H,2-8,12,15,19H2,1H3,(H,26,27)
InChIKeyOSUSIVIYIKTZIV-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469
phenoxymethylbenzene;tetradecane
CID 175006528
benzyl acetate;dodecane
CID 138609592
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
benzyl 2-oxodecanoate
CID 18370296
benzyl heptadecanoate
CID 522569
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
dodecylperoxymethylbenzene
CID 88509810
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913

Frequently Asked Questions

What is the IUPAC name of 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 19013887) is 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid is CCCCCCCCCCC1C=C(OCc2ccccc2)C=CC1(F)C(=O)O.
What is the InChIKey of 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OSUSIVIYIKTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3/c1-2-3-4-5-6-7-8-12-15-21-18-22(16-17-24(21,25)23(26)27)28-19-20-13-10-9-11-14-20/h9-11,13-14,16-18,21H,2-8,12,15,19H2,1H3,(H,26,27).
What are the key properties of 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 388.52 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-1-fluoro-4-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 19013887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).