13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid

C19H31F5O2 — CID 177428778

IUPAC13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F
InChIInChI=1S/C19H31F5O2/c20-15-13(16(21)18(23)19(24)17(15)22)11-9-7-5-3-1-2-4-6-8-10-12-14(25)26/h13,15-19H,1-12H2,(H,25,26)/t13?,15-,16+,17-,18+,19?
InChIKeyHPDBEGYPCVLFEA-OXAFPPOGSA-N
MW386.45 g/mol
LogP6.07
Rot. Bonds13

About 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid

13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid (PubChem CID 177428778) has the molecular formula C19H31F5O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid.

Molecular Properties

Compound Name13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid
PubChem CID177428778
Molecular FormulaC19H31F5O2
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Name13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F
InChIInChI=1S/C19H31F5O2/c20-15-13(16(21)18(23)19(24)17(15)22)11-9-7-5-3-1-2-4-6-8-10-12-14(25)26/h13,15-19H,1-12H2,(H,25,26)/t13?,15-,16+,17-,18+,19?
InChIKeyHPDBEGYPCVLFEA-OXAFPPOGSA-N
XLogP6.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
7-(3-amino-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 18377070
λ2-plumbane;octanedioic acid
CID 173344232
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid?
The IUPAC name of 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid (CID 177428778) is 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid.
What is the SMILES notation for 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid?
The canonical SMILES for 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid is O=C(O)CCCCCCCCCCCCC1[C@@H](F)[C@@H](F)C(F)[C@@H](F)[C@H]1F.
What is the InChIKey of 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid?
The InChIKey is HPDBEGYPCVLFEA-OXAFPPOGSA-N. The full InChI is InChI=1S/C19H31F5O2/c20-15-13(16(21)18(23)19(24)17(15)22)11-9-7-5-3-1-2-4-6-8-10-12-14(25)26/h13,15-19H,1-12H2,(H,25,26)/t13?,15-,16+,17-,18+,19?.
What are the key properties of 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid?
13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid has a molecular weight of 386.45 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S,3S,5R,6R)-2,3,4,5,6-pentafluorocyclohexyl]tridecanoic acid is sourced from PubChem (CID 177428778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).