[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate

C27H40F4O3 — CID 141162095

IUPAC[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F
InChIInChI=1S/C27H40F4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)34-20-22-26(30)24(28)21(19-33-2)25(29)27(22)31/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyQQGUSELPVLSYQM-KHPPLWFESA-N
MW488.61 g/mol
LogP8.47
Rot. Bonds19

About [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate

[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate (PubChem CID 141162095) has the molecular formula C27H40F4O3 and a molecular weight of 488.61 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
PubChem CID141162095
Molecular FormulaC27H40F4O3
Molecular Weight488.61 g/mol
Exact Mass488.29
IUPAC Name[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F
InChIInChI=1S/C27H40F4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)34-20-22-26(30)24(28)21(19-33-2)25(29)27(22)31/h10-11H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyQQGUSELPVLSYQM-KHPPLWFESA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate
CID 101351321
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
[(Z)-non-2-enyl] decanoate
CID 88564768
propyl octadec-12-enoate
CID 123380222
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate (CID 141162095) is [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCc1c(F)c(F)c(COC)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate?
The InChIKey is QQGUSELPVLSYQM-KHPPLWFESA-N. The full InChI is InChI=1S/C27H40F4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)34-20-22-26(30)24(28)21(19-33-2)25(29)27(22)31/h10-11H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate?
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate has a molecular weight of 488.61 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 141162095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).