(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene

C34H45F3O — CID 143772470

IUPAC(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C34H45F3O/c1-13-20-38-31(12)34(37)33(36)30(11)27(8)19-17-25(6)28(9)21-32(35)29(10)26(7)18-16-24(5)23(4)15-14-22(2)3/h13,17-19,21-24H,1,6,8-12,14-16,20H2,2-5,7H3/b19-17-,26-18+,32-21+,34-33-
InChIKeyXEBGPYMNTBATHG-JDNHWVIRSA-N
MW526.73 g/mol
LogP11.09
Rot. Bonds18

About (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene

(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene (PubChem CID 143772470) has the molecular formula C34H45F3O and a molecular weight of 526.73 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
PubChem CID143772470
Molecular FormulaC34H45F3O
Molecular Weight526.73 g/mol
Exact Mass526.34
IUPAC Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C34H45F3O/c1-13-20-38-31(12)34(37)33(36)30(11)27(8)19-17-25(6)28(9)21-32(35)29(10)26(7)18-16-24(5)23(4)15-14-22(2)3/h13,17-19,21-24H,1,6,8-12,14-16,20H2,2-5,7H3/b19-17-,26-18+,32-21+,34-33-
InChIKeyXEBGPYMNTBATHG-JDNHWVIRSA-N
XLogP11.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene?
The IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene (CID 143772470) is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene?
The canonical SMILES for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene?
The InChIKey is XEBGPYMNTBATHG-JDNHWVIRSA-N. The full InChI is InChI=1S/C34H45F3O/c1-13-20-38-31(12)34(37)33(36)30(11)27(8)19-17-25(6)28(9)21-32(35)29(10)26(7)18-16-24(5)23(4)15-14-22(2)3/h13,17-19,21-24H,1,6,8-12,14-16,20H2,2-5,7H3/b19-17-,26-18+,32-21+,34-33-.
What are the key properties of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene?
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene has a molecular weight of 526.73 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxydocosa-1,3,7,11,14-pentaene is sourced from PubChem (CID 143772470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).