1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene

C33H39F15O2 — CID 11629163

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene
SMILESC=C[C@@H](C)C/C=C/[C@@H](C)C/C=C/[C@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H39F15O2/c1-6-21(2)10-7-11-22(3)12-8-13-23(4)24(5)50-20-25-14-16-26(17-15-25)49-19-9-18-27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h6-8,11,13-17,21-24H,1,9-10,12,18-20H2,2-5H3/b11-7+,13-8+/t21-,22-,23+,24-/m1/s1
InChIKeyOUUXCXUBSOIJGL-HMHWMSBLSA-N
MW752.64 g/mol
LogP12.11
Rot. Bonds21

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene (PubChem CID 11629163) has the molecular formula C33H39F15O2 and a molecular weight of 752.64 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene
PubChem CID11629163
Molecular FormulaC33H39F15O2
Molecular Weight752.64 g/mol
Exact Mass752.27
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene
SMILESC=C[C@@H](C)C/C=C/[C@@H](C)C/C=C/[C@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H39F15O2/c1-6-21(2)10-7-11-22(3)12-8-13-23(4)24(5)50-20-25-14-16-26(17-15-25)49-19-9-18-27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h6-8,11,13-17,21-24H,1,9-10,12,18-20H2,2-5H3/b11-7+,13-8+/t21-,22-,23+,24-/m1/s1
InChIKeyOUUXCXUBSOIJGL-HMHWMSBLSA-N
XLogP12.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.64
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene with MolForge

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Related Compounds

(2R,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dien-1-ol
CID 11564079
(E,2R,6R,7S)-2,6-dimethyl-7-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]methoxy]oct-4-enal
CID 11563817
tert-butyl-[(2S,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dienoxy]-dimethylsilane
CID 11564219
tert-butyl-dimethyl-[(2S,4E,6R,8E,10S,11S)-2,6,10-trimethyl-11-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]dodeca-4,8-dienoxy]silane
CID 11714650
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
CID 54588099
tert-butyl-[6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-5,7-dimethylundec-8-enoxy]-dimethylsilane
CID 173049506
(4S,5S)-4-[(Z,5R)-1-(ethoxymethoxy)-5-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)phenyl]methoxy]hex-2-enyl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
CID 23635812
tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane
CID 91208318
[(4Z,6S,7S,8S,9Z,13R,14S,15S,16S)-15-carbamoyloxy-7-[(3,4-dimethoxyphenyl)methoxy]-6,8,14,16-tetramethyl-13-[[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]methoxy]octadeca-4,9,17-trienyl] 2,2-dimethylpropanoate
CID 101189443
[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate
CID 11240116
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene (CID 11629163) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene is C=C[C@@H](C)C/C=C/[C@@H](C)C/C=C/[C@H](C)[C@@H](C)OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene?
The InChIKey is OUUXCXUBSOIJGL-HMHWMSBLSA-N. The full InChI is InChI=1S/C33H39F15O2/c1-6-21(2)10-7-11-22(3)12-8-13-23(4)24(5)50-20-25-14-16-26(17-15-25)49-19-9-18-27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)48/h6-8,11,13-17,21-24H,1,9-10,12,18-20H2,2-5H3/b11-7+,13-8+/t21-,22-,23+,24-/m1/s1.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene?
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene has a molecular weight of 752.64 g/mol, XLogP of 12.11, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene is sourced from PubChem (CID 11629163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).