ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate

C27H35FO2 — CID 10597707

IUPACethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#Cc1ccccc1
InChIInChI=1S/C27H35FO2/c1-4-30-27(29)22-21-24(3)15-12-20-26(28)19-11-14-23(2)13-7-5-8-16-25-17-9-6-10-18-25/h6,9-10,13,15,17-19H,4-5,7,11-12,14,20-22H2,1-3H3/b23-13+,24-15+,26-19-
InChIKeyKAZHHNQDDDUABZ-FHQOJRKOSA-N
MW410.57 g/mol
LogP7.47
Rot. Bonds12

About ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate

ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate (PubChem CID 10597707) has the molecular formula C27H35FO2 and a molecular weight of 410.57 g/mol. Its IUPAC name is ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate.

Molecular Properties

Compound Nameethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
PubChem CID10597707
Molecular FormulaC27H35FO2
Molecular Weight410.57 g/mol
Exact Mass410.26
IUPAC Nameethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#Cc1ccccc1
InChIInChI=1S/C27H35FO2/c1-4-30-27(29)22-21-24(3)15-12-20-26(28)19-11-14-23(2)13-7-5-8-16-25-17-9-6-10-18-25/h6,9-10,13,15,17-19H,4-5,7,11-12,14,20-22H2,1-3H3/b23-13+,24-15+,26-19-
InChIKeyKAZHHNQDDDUABZ-FHQOJRKOSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
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diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
7-phenylhept-6-yn-2-one
CID 11084575
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate?
The IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate (CID 10597707) is ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate.
What is the SMILES notation for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate?
The canonical SMILES for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate is CCOC(=O)CC/C(C)=C/CC/C(F)=C/CC/C(C)=C/CCC#Cc1ccccc1.
What is the InChIKey of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate?
The InChIKey is KAZHHNQDDDUABZ-FHQOJRKOSA-N. The full InChI is InChI=1S/C27H35FO2/c1-4-30-27(29)22-21-24(3)15-12-20-26(28)19-11-14-23(2)13-7-5-8-16-25-17-9-6-10-18-25/h6,9-10,13,15,17-19H,4-5,7,11-12,14,20-22H2,1-3H3/b23-13+,24-15+,26-19-.
What are the key properties of ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate?
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate has a molecular weight of 410.57 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate is sourced from PubChem (CID 10597707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).