(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

C16H26O5 — CID 51136282

IUPAC(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
SMILESCC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O
InChIInChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+
InChIKeyJFMRAARESGPLQF-GFGVWQOPSA-N
MW298.38 g/mol
LogP1.48
Rot. Bonds8

About (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (PubChem CID 51136282) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
PubChem CID51136282
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid
SMILESCC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O
InChIInChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+
InChIKeyJFMRAARESGPLQF-GFGVWQOPSA-N
XLogP1.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (CID 51136282) is (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is CC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
The InChIKey is JFMRAARESGPLQF-GFGVWQOPSA-N. The full InChI is InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+.
What are the key properties of (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid?
(E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid is sourced from PubChem (CID 51136282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).