ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate

C20H15F17O3 — CID 15062345

IUPACethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C=CC(OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C20H15F17O3/c1-4-40-11(38)9(2)10-5-7-12(39-3,8-6-10)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h5-8H,4H2,1-3H3/b10-9-
InChIKeyQKLSQRPJFJJUPK-KTKRTIGZSA-N
MW626.30 g/mol
LogP7.39
Rot. Bonds10

About ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate

ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate (PubChem CID 15062345) has the molecular formula C20H15F17O3 and a molecular weight of 626.30 g/mol. Its IUPAC name is ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate
PubChem CID15062345
Molecular FormulaC20H15F17O3
Molecular Weight626.30 g/mol
Exact Mass626.07
IUPAC Nameethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C=CC(OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChIInChI=1S/C20H15F17O3/c1-4-40-11(38)9(2)10-5-7-12(39-3,8-6-10)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h5-8H,4H2,1-3H3/b10-9-
InChIKeyQKLSQRPJFJJUPK-KTKRTIGZSA-N
XLogP7.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.30
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate?
The IUPAC name of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate (CID 15062345) is ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate?
The canonical SMILES for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate is CCOC(=O)C(C)=C1C=CC(OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1.
What is the InChIKey of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate?
The InChIKey is QKLSQRPJFJJUPK-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H15F17O3/c1-4-40-11(38)9(2)10-5-7-12(39-3,8-6-10)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h5-8H,4H2,1-3H3/b10-9-.
What are the key properties of ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate?
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate has a molecular weight of 626.30 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate is sourced from PubChem (CID 15062345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).