(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene

C29H33F3O — CID 143772585

IUPAC(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene
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
InChIInChI=1S/C29H33F3O/c1-11-17-33-26(10)29(32)28(31)25(9)22(6)16-15-20(4)23(7)18-27(30)24(8)21(5)14-13-19(3)12-2/h11-12,14-16,18-19H,1-2,4,6-10,13,17H2,3,5H3/b16-15-,21-14+,27-18+,29-28-
InChIKeyYMKNVBLETWCDEU-PNXDPHLMSA-N
MW454.58 g/mol
LogP9.20
Rot. Bonds15

About (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene

(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene (PubChem CID 143772585) has the molecular formula C29H33F3O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene
PubChem CID143772585
Molecular FormulaC29H33F3O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene
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
InChIInChI=1S/C29H33F3O/c1-11-17-33-26(10)29(32)28(31)25(9)22(6)16-15-20(4)23(7)18-27(30)24(8)21(5)14-13-19(3)12-2/h11-12,14-16,18-19H,1-2,4,6-10,13,17H2,3,5H3/b16-15-,21-14+,27-18+,29-28-
InChIKeyYMKNVBLETWCDEU-PNXDPHLMSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 59.20
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-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene 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-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene?
The IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene (CID 143772585) is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene?
The canonical SMILES for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene 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.
What is the InChIKey of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene?
The InChIKey is YMKNVBLETWCDEU-PNXDPHLMSA-N. The full InChI is InChI=1S/C29H33F3O/c1-11-17-33-26(10)29(32)28(31)25(9)22(6)16-15-20(4)23(7)18-27(30)24(8)21(5)14-13-19(3)12-2/h11-12,14-16,18-19H,1-2,4,6-10,13,17H2,3,5H3/b16-15-,21-14+,27-18+,29-28-.
What are the key properties of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene?
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene has a molecular weight of 454.58 g/mol, XLogP of 9.20, 15 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-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxynonadeca-1,3,7,11,14,18-hexaene is sourced from PubChem (CID 143772585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).