(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene

C32H45F3O — CID 143772732

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-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(C)CCC(C)C
InChIInChI=1S/C32H45F3O/c1-20(2)13-14-21(3)22(4)15-17-24(6)27(9)30(33)19-26(8)23(5)16-18-25(7)28(10)31(34)32(35)29(11)36-12/h16,18-22,24H,5,7-11,13-15,17H2,1-4,6,12H3/b18-16-,30-19+,32-31-
InChIKeyUKEIMEJAUWASJB-WIWLZANRSA-N
MW502.71 g/mol
LogP10.61
Rot. Bonds17

About (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene (PubChem CID 143772732) has the molecular formula C32H45F3O and a molecular weight of 502.71 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene
PubChem CID143772732
Molecular FormulaC32H45F3O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-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(C)CCC(C)C
InChIInChI=1S/C32H45F3O/c1-20(2)13-14-21(3)22(4)15-17-24(6)27(9)30(33)19-26(8)23(5)16-18-25(7)28(10)31(34)32(35)29(11)36-12/h16,18-22,24H,5,7-11,13-15,17H2,1-4,6,12H3/b18-16-,30-19+,32-31-
InChIKeyUKEIMEJAUWASJB-WIWLZANRSA-N
XLogP10.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 510.61
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'}

Analyze (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene (CID 143772732) is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-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(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The InChIKey is UKEIMEJAUWASJB-WIWLZANRSA-N. The full InChI is InChI=1S/C32H45F3O/c1-20(2)13-14-21(3)22(4)15-17-24(6)27(9)30(33)19-26(8)23(5)16-18-25(7)28(10)31(34)32(35)29(11)36-12/h16,18-22,24H,5,7-11,13-15,17H2,1-4,6,12H3/b18-16-,30-19+,32-31-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene has a molecular weight of 502.71 g/mol, XLogP of 10.61, 17 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-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene is sourced from PubChem (CID 143772732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).