3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene

C32H35F3O — CID 143772418

IUPAC3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C1=CC2=C(CC1)CC(C)CC2
InChIInChI=1S/C32H35F3O/c1-9-16-36-26(8)32(35)31(34)24(6)22(4)12-11-21(3)23(5)18-30(33)25(7)27-14-15-28-17-20(2)10-13-29(28)19-27/h9,11-12,18-20H,1,3-8,10,13-17H2,2H3/b12-11-,30-18+,32-31-
InChIKeyYYMNIYDNCXEQSD-RZQXUOFHSA-N
MW492.63 g/mol
LogP9.88
Rot. Bonds12

About 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene

3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene (PubChem CID 143772418) has the molecular formula C32H35F3O and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene.

Molecular Properties

Compound Name3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene
PubChem CID143772418
Molecular FormulaC32H35F3O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C1=CC2=C(CC1)CC(C)CC2
InChIInChI=1S/C32H35F3O/c1-9-16-36-26(8)32(35)31(34)24(6)22(4)12-11-21(3)23(5)18-30(33)25(7)27-14-15-28-17-20(2)10-13-29(28)19-27/h9,11-12,18-20H,1,3-8,10,13-17H2,2H3/b12-11-,30-18+,32-31-
InChIKeyYYMNIYDNCXEQSD-RZQXUOFHSA-N
XLogP9.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 59.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene?
The IUPAC name of 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene (CID 143772418) is 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene.
What is the SMILES notation for 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene?
The canonical SMILES for 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C(\F)C(=C)C1=CC2=C(CC1)CC(C)CC2.
What is the InChIKey of 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene?
The InChIKey is YYMNIYDNCXEQSD-RZQXUOFHSA-N. The full InChI is InChI=1S/C32H35F3O/c1-9-16-36-26(8)32(35)31(34)24(6)22(4)12-11-21(3)23(5)18-30(33)25(7)27-14-15-28-17-20(2)10-13-29(28)19-27/h9,11-12,18-20H,1,3-8,10,13-17H2,2H3/b12-11-,30-18+,32-31-.
What are the key properties of 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene?
3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene has a molecular weight of 492.63 g/mol, XLogP of 9.88, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3E,7Z,11Z)-3,11,12-trifluoro-5,6,9,10-tetramethylidene-13-prop-2-enoxytetradeca-1,3,7,11,13-pentaen-2-yl]-1,2,3,4,5,6-hexahydronaphthalene is sourced from PubChem (CID 143772418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).