(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid

C19H32O3S — CID 59977195

IUPAC(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid
SMILESCCCCCC(O)/C=C/C=C\CSCC/C=C\CCCC(=O)O
InChIInChI=1S/C19H32O3S/c1-2-3-8-13-18(20)14-9-7-12-17-23-16-11-6-4-5-10-15-19(21)22/h4,6-7,9,12,14,18,20H,2-3,5,8,10-11,13,15-17H2,1H3,(H,21,22)/b6-4-,12-7-,14-9+
InChIKeyKGEKQPYKFKGEOG-IZFKJPEVSA-N
MW340.53 g/mol
LogP4.97
Rot. Bonds15

About (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid

(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid (PubChem CID 59977195) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid
PubChem CID59977195
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid
SMILESCCCCCC(O)/C=C/C=C\CSCC/C=C\CCCC(=O)O
InChIInChI=1S/C19H32O3S/c1-2-3-8-13-18(20)14-9-7-12-17-23-16-11-6-4-5-10-15-19(21)22/h4,6-7,9,12,14,18,20H,2-3,5,8,10-11,13,15-17H2,1H3,(H,21,22)/b6-4-,12-7-,14-9+
InChIKeyKGEKQPYKFKGEOG-IZFKJPEVSA-N
XLogP4.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15(s)-Hete
CID 5280724
15-Hete
CID 9966861
15R-Hete
CID 5283169
15-Hydroxyicosa-5,8,11,13-tetraenoic acid
CID 1436
Ctk3E6555
CID 440465
15-Hydroxy-5,8,11,13-eicosatetraenoic acid
CID 5353283
15(S)-HETE-d8
CID 16061122
(15R)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
CID 3246888
15-Hydroxy-5,5,11,13-eicosatetraenoic acid
CID 85054411
15-Hydroxyeicosa-5,8,11,13-tetraenoic acid
CID 5312986
15(R)-Hydroxyeicosatetraenoic acid
CID 5312987
15-HETE-d8
CID 71684503

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid?
The IUPAC name of (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid (CID 59977195) is (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid.
What is the SMILES notation for (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid?
The canonical SMILES for (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid is CCCCCC(O)/C=C/C=C\CSCC/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid?
The InChIKey is KGEKQPYKFKGEOG-IZFKJPEVSA-N. The full InChI is InChI=1S/C19H32O3S/c1-2-3-8-13-18(20)14-9-7-12-17-23-16-11-6-4-5-10-15-19(21)22/h4,6-7,9,12,14,18,20H,2-3,5,8,10-11,13,15-17H2,1H3,(H,21,22)/b6-4-,12-7-,14-9+.
What are the key properties of (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid?
(Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid has a molecular weight of 340.53 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(2Z,4E)-6-hydroxyundeca-2,4-dienyl]sulfanyloct-5-enoic acid is sourced from PubChem (CID 59977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).