4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid

C16H17FO3 — CID 170686279

IUPAC4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
SMILESC=C/C=C\C=C\C(C)(C)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H17FO3/c1-4-5-6-7-10-16(2,3)20-14-11-12(15(18)19)8-9-13(14)17/h4-11H,1H2,2-3H3,(H,18,19)/b6-5-,10-7+
InChIKeyDIWWMFXUUZJEGU-ZZWPSLBBSA-N
MW276.31 g/mol
LogP3.98
Rot. Bonds6

About 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid

4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid (PubChem CID 170686279) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
PubChem CID170686279
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
SMILESC=C/C=C\C=C\C(C)(C)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H17FO3/c1-4-5-6-7-10-16(2,3)20-14-11-12(15(18)19)8-9-13(14)17/h4-11H,1H2,2-3H3,(H,18,19)/b6-5-,10-7+
InChIKeyDIWWMFXUUZJEGU-ZZWPSLBBSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid with MolForge

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Related Compounds

4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
CID 139517174
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
CID 110452955
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid?
The IUPAC name of 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid (CID 170686279) is 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid?
The canonical SMILES for 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid is C=C/C=C\C=C\C(C)(C)Oc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid?
The InChIKey is DIWWMFXUUZJEGU-ZZWPSLBBSA-N. The full InChI is InChI=1S/C16H17FO3/c1-4-5-6-7-10-16(2,3)20-14-11-12(15(18)19)8-9-13(14)17/h4-11H,1H2,2-3H3,(H,18,19)/b6-5-,10-7+.
What are the key properties of 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid?
4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid is sourced from PubChem (CID 170686279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).