(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol

C14H15F13O2 — CID 10095869

IUPAC(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol
SMILESOCC/C=C(\CCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F13O2/c15-9(16,7-8(3-1-5-28)4-2-6-29)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,28-29H,1-2,4-7H2/b8-3+
InChIKeyCLYKQYRVDNFFMR-FPYGCLRLSA-N
MW462.25 g/mol
LogP5.20
Rot. Bonds11

About (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol

(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol (PubChem CID 10095869) has the molecular formula C14H15F13O2 and a molecular weight of 462.25 g/mol. Its IUPAC name is (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol.

Molecular Properties

Compound Name(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol
PubChem CID10095869
Molecular FormulaC14H15F13O2
Molecular Weight462.25 g/mol
Exact Mass462.09
IUPAC Name(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol
SMILESOCC/C=C(\CCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F13O2/c15-9(16,7-8(3-1-5-28)4-2-6-29)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,28-29H,1-2,4-7H2/b8-3+
InChIKeyCLYKQYRVDNFFMR-FPYGCLRLSA-N
XLogP5.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.25
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadec-4-en-1-ol
CID 102085727
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-henicosafluoro-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)pentadecan-1-ol
CID 122214723
(Z)-10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluoro-6-iodononadec-5-ene
CID 101097286
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluoro-7-iodohexadec-7-en-1-ol
CID 153324272
8,8,9,9,10,10,11,11,12,12,12-undecafluoro-6-iodododec-6-en-1-ol
CID 153324036
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
7,7,8,8,9,9,10,10,11,12,12,12-dodecafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 54057329
(E)-5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadec-15-en-1-ol
CID 121403408
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898
tris(3-hydroxypropyl)-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphanium
CID 132572424

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol?
The IUPAC name of (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol (CID 10095869) is (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol.
What is the SMILES notation for (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol?
The canonical SMILES for (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol is OCC/C=C(\CCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol?
The InChIKey is CLYKQYRVDNFFMR-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H15F13O2/c15-9(16,7-8(3-1-5-28)4-2-6-29)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,28-29H,1-2,4-7H2/b8-3+.
What are the key properties of (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol?
(E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol has a molecular weight of 462.25 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)hept-3-ene-1,7-diol is sourced from PubChem (CID 10095869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).