ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate

C26H39FO3 — CID 11761564

IUPACethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate
SMILESCC#CCC(C)(C)C/C=C(/C)CC/C(C)=C(/F)CC(C(=O)OCC)C(=O)C1(C)CC1
InChIInChI=1S/C26H39FO3/c1-8-10-14-25(5,6)15-13-19(3)11-12-20(4)22(27)18-21(24(29)30-9-2)23(28)26(7)16-17-26/h13,21H,9,11-12,14-18H2,1-7H3/b19-13-,22-20+
InChIKeyOKTILDFUMLCQNF-YJNSJFLASA-N
MW418.59 g/mol
LogP6.72
Rot. Bonds12

About ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate

ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate (PubChem CID 11761564) has the molecular formula C26H39FO3 and a molecular weight of 418.59 g/mol. Its IUPAC name is ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate.

Molecular Properties

Compound Nameethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate
PubChem CID11761564
Molecular FormulaC26H39FO3
Molecular Weight418.59 g/mol
Exact Mass418.29
IUPAC Nameethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate
SMILESCC#CCC(C)(C)C/C=C(/C)CC/C(C)=C(/F)CC(C(=O)OCC)C(=O)C1(C)CC1
InChIInChI=1S/C26H39FO3/c1-8-10-14-25(5,6)15-13-19(3)11-12-20(4)22(27)18-21(24(29)30-9-2)23(28)26(7)16-17-26/h13,21H,9,11-12,14-18H2,1-7H3/b19-13-,22-20+
InChIKeyOKTILDFUMLCQNF-YJNSJFLASA-N
XLogP6.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-fluoro-2-(1-methylcyclopropanecarbonyl)-5-phenylhex-4-enoate
CID 11130944
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
CID 131883204
diethyl 2-but-2-ynylpropanedioate
CID 79460235
but-2-yne;ethyl acetate
CID 175723988
ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
CID 102491157
carbon dioxide;ethyl acetate
CID 86667926
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
1-O-ethyl 3-O-(1,1,1-trifluoro-2-methylpropan-2-yl) 2-ethylpropanedioate
CID 57230566
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
2-but-2-ynoxycarbonyl-4-ethoxy-4-oxobutanoic acid
CID 130220032

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate?
The IUPAC name of ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate (CID 11761564) is ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate.
What is the SMILES notation for ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate?
The canonical SMILES for ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate is CC#CCC(C)(C)C/C=C(/C)CC/C(C)=C(/F)CC(C(=O)OCC)C(=O)C1(C)CC1.
What is the InChIKey of ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate?
The InChIKey is OKTILDFUMLCQNF-YJNSJFLASA-N. The full InChI is InChI=1S/C26H39FO3/c1-8-10-14-25(5,6)15-13-19(3)11-12-20(4)22(27)18-21(24(29)30-9-2)23(28)26(7)16-17-26/h13,21H,9,11-12,14-18H2,1-7H3/b19-13-,22-20+.
What are the key properties of ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate?
ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate has a molecular weight of 418.59 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate is sourced from PubChem (CID 11761564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).