(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

C26H33F3O — CID 143772995

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)C(=C)/C=C(\F)C(=C)C(C)CCC(C)C
InChIInChI=1S/C26H33F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h13-16,18H,3,5-9,11-12H2,1-2,4,10H3/b14-13-,24-15+,26-25-
InChIKeyNHJMQCYNAPTJQM-KQDHSHKUSA-N
MW418.54 g/mol
LogP8.56
Rot. Bonds13

About (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 143772995) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
PubChem CID143772995
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)C(=C)/C=C(\F)C(=C)C(C)CCC(C)C
InChIInChI=1S/C26H33F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h13-16,18H,3,5-9,11-12H2,1-2,4,10H3/b14-13-,24-15+,26-25-
InChIKeyNHJMQCYNAPTJQM-KQDHSHKUSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3Z,5Z)-2-(difluoromethoxy)-5-ethylidene-7-methylnona-1,3-diene
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CID 91288012
5-Methoxy-8-methyl-1-propan-2-yl-3-(trifluoromethyl)cycloocta-1,3,5-triene
CID 123844485
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CID 137398084
2-Ethoxy-1,6-difluoro-5-[4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
CID 139334395
1-[(3Z,4E,8Z)-10-(difluoromethoxy)-3-ethylidene-5-fluoro-6,7-dimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
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1-[(4Z,8Z)-10-(difluoromethoxy)-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-methylcyclohexane
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1-[(3Z)-5-(difluoromethoxy)hexa-1,3,5-trien-2-yl]-3-propan-2-ylcyclobutane
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CID 143211271

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 143772995) is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)C(=C)/C=C(\F)C(=C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The InChIKey is NHJMQCYNAPTJQM-KQDHSHKUSA-N. The full InChI is InChI=1S/C26H33F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h13-16,18H,3,5-9,11-12H2,1-2,4,10H3/b14-13-,24-15+,26-25-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene has a molecular weight of 418.54 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).