(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid

C19H26O4 — CID 155518143

IUPAC(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid
SMILESCC[C@@H](O)/C=C/c1ccccc1C/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C19H26O4/c1-2-17(20)14-13-16-8-4-3-7-15(16)9-5-10-18(21)11-6-12-19(22)23/h3-5,7-8,10,13-14,17-18,20-21H,2,6,9,11-12H2,1H3,(H,22,23)/b10-5+,14-13+/t17-,18-/m1/s1
InChIKeyRVZNRWKRAYYIDF-ALXSZMNFSA-N
MW318.41 g/mol
LogP3.19
Rot. Bonds10

About (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid

(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid (PubChem CID 155518143) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid
PubChem CID155518143
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid
SMILESCC[C@@H](O)/C=C/c1ccccc1C/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C19H26O4/c1-2-17(20)14-13-16-8-4-3-7-15(16)9-5-10-18(21)11-6-12-19(22)23/h3-5,7-8,10,13-14,17-18,20-21H,2,6,9,11-12H2,1H3,(H,22,23)/b10-5+,14-13+/t17-,18-/m1/s1
InChIKeyRVZNRWKRAYYIDF-ALXSZMNFSA-N
XLogP3.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid?
The IUPAC name of (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid (CID 155518143) is (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid.
What is the SMILES notation for (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid?
The canonical SMILES for (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid is CC[C@@H](O)/C=C/c1ccccc1C/C=C/[C@@H](O)CCCC(=O)O.
What is the InChIKey of (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid?
The InChIKey is RVZNRWKRAYYIDF-ALXSZMNFSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-17(20)14-13-16-8-4-3-7-15(16)9-5-10-18(21)11-6-12-19(22)23/h3-5,7-8,10,13-14,17-18,20-21H,2,6,9,11-12H2,1H3,(H,22,23)/b10-5+,14-13+/t17-,18-/m1/s1.
What are the key properties of (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid?
(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid is sourced from PubChem (CID 155518143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).