methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate

C30H49F7O4 — CID 5352165

IUPACmethyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate
SMILESCCCCCCCCCCCCCCC/C=C\CCCCCCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C30H49F7O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26(38)40-2)41-27(39)28(31,32)29(33,34)30(35,36)37/h17-18,25H,3-16,19-24H2,1-2H3/b18-17-
InChIKeyBDGDISKHHCRGID-ZCXUNETKSA-N
MW606.70 g/mol
LogP10.28
Rot. Bonds25

About methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate

methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate (PubChem CID 5352165) has the molecular formula C30H49F7O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate
PubChem CID5352165
Molecular FormulaC30H49F7O4
Molecular Weight606.70 g/mol
Exact Mass606.35
IUPAC Namemethyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate
SMILESCCCCCCCCCCCCCCC/C=C\CCCCCCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C30H49F7O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26(38)40-2)41-27(39)28(31,32)29(33,34)30(35,36)37/h17-18,25H,3-16,19-24H2,1-2H3/b18-17-
InChIKeyBDGDISKHHCRGID-ZCXUNETKSA-N
XLogP10.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
methyl 2-methoxyheptanoate
CID 87952097
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
methyl (E)-2-aminododec-6-enoate
CID 175078394

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate?
The IUPAC name of methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate (CID 5352165) is methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate.
What is the SMILES notation for methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate?
The canonical SMILES for methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate is CCCCCCCCCCCCCCC/C=C\CCCCCCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate?
The InChIKey is BDGDISKHHCRGID-ZCXUNETKSA-N. The full InChI is InChI=1S/C30H49F7O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26(38)40-2)41-27(39)28(31,32)29(33,34)30(35,36)37/h17-18,25H,3-16,19-24H2,1-2H3/b18-17-.
What are the key properties of methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate?
methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate has a molecular weight of 606.70 g/mol, XLogP of 10.28, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)pentacos-9-enoate is sourced from PubChem (CID 5352165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).