(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid

C36H49FO4 — CID 143036229

IUPAC(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid
SMILESC=C/C(=C\C=C/C)C(C)/C(C=C(CC)CC)=C(/C)OC1=CC(OC/C=C\C(CCC(=O)O)=C(\C)CC)=CC(F)=CC1
InChIInChI=1S/C36H49FO4/c1-9-14-16-30(13-5)27(7)35(23-29(11-3)12-4)28(8)41-33-20-19-32(37)24-34(25-33)40-22-15-17-31(26(6)10-2)18-21-36(38)39/h9,13-17,19,23-25,27H,5,10-12,18,20-22H2,1-4,6-8H3,(H,38,39)/b14-9-,17-15-,30-16+,31-26+,35-28-
InChIKeyDGHDYEPWEOVLLX-HYLOWIDCSA-N
MW564.78 g/mol
LogP10.54
Rot. Bonds17

About (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid

(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid (PubChem CID 143036229) has the molecular formula C36H49FO4 and a molecular weight of 564.78 g/mol. Its IUPAC name is (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid
PubChem CID143036229
Molecular FormulaC36H49FO4
Molecular Weight564.78 g/mol
Exact Mass564.36
IUPAC Name(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid
SMILESC=C/C(=C\C=C/C)C(C)/C(C=C(CC)CC)=C(/C)OC1=CC(OC/C=C\C(CCC(=O)O)=C(\C)CC)=CC(F)=CC1
InChIInChI=1S/C36H49FO4/c1-9-14-16-30(13-5)27(7)35(23-29(11-3)12-4)28(8)41-33-20-19-32(37)24-34(25-33)40-22-15-17-31(26(6)10-2)18-21-36(38)39/h9,13-17,19,23-25,27H,5,10-12,18,20-22H2,1-4,6-8H3,(H,38,39)/b14-9-,17-15-,30-16+,31-26+,35-28-
InChIKeyDGHDYEPWEOVLLX-HYLOWIDCSA-N
XLogP10.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid?
The IUPAC name of (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid (CID 143036229) is (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid.
What is the SMILES notation for (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid?
The canonical SMILES for (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid is C=C/C(=C\C=C/C)C(C)/C(C=C(CC)CC)=C(/C)OC1=CC(OC/C=C\C(CCC(=O)O)=C(\C)CC)=CC(F)=CC1.
What is the InChIKey of (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid?
The InChIKey is DGHDYEPWEOVLLX-HYLOWIDCSA-N. The full InChI is InChI=1S/C36H49FO4/c1-9-14-16-30(13-5)27(7)35(23-29(11-3)12-4)28(8)41-33-20-19-32(37)24-34(25-33)40-22-15-17-31(26(6)10-2)18-21-36(38)39/h9,13-17,19,23-25,27H,5,10-12,18,20-22H2,1-4,6-8H3,(H,38,39)/b14-9-,17-15-,30-16+,31-26+,35-28-.
What are the key properties of (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid?
(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid has a molecular weight of 564.78 g/mol, XLogP of 10.54, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid is sourced from PubChem (CID 143036229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).