6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol

C13H9F17O — CID 154477195

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol
SMILESC=CCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17O/c1-2-3-5(31)4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2
InChIKeyRXHCBJRRSSBJTA-UHFFFAOYSA-N
MW504.18 g/mol
LogP6.32
Rot. Bonds10

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol

6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol (PubChem CID 154477195) has the molecular formula C13H9F17O and a molecular weight of 504.18 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol
PubChem CID154477195
Molecular FormulaC13H9F17O
Molecular Weight504.18 g/mol
Exact Mass504.04
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol
SMILESC=CCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F17O/c1-2-3-5(31)4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2
InChIKeyRXHCBJRRSSBJTA-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.18
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 154477196
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentacosafluoroicos-1-en-7-ol
CID 88654871
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-1-en-10-ol
CID 154477198
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
1-(aziridin-1-yl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
CID 11971315
[4,4,5,5,6,6,7,7,8,9,9,10,10,11,11,11-hexadecafluoro-2-hydroxy-8-(trifluoromethyl)undecyl] prop-2-enoate
CID 175231890
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridec-1-ene
CID 11249951
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
CID 42614674
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-[[(3E)-2-methylidenehexa-3,5-dienyl]amino]undecan-2-ol
CID 98082097
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol (CID 154477195) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol is C=CCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol?
The InChIKey is RXHCBJRRSSBJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O/c1-2-3-5(31)4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2,5,31H,1,3-4H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol has a molecular weight of 504.18 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridec-1-en-4-ol is sourced from PubChem (CID 154477195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).