(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid

C18H32O5 — CID 87120365

IUPAC(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid
SMILESCCCCCCC/C=C(\O)C(=O)C(O)(CCCCC)CC(=O)O
InChIInChI=1S/C18H32O5/c1-3-5-7-8-9-10-12-15(19)17(22)18(23,14-16(20)21)13-11-6-4-2/h12,19,23H,3-11,13-14H2,1-2H3,(H,20,21)/b15-12-
InChIKeyWJQBQVKJXQTTEY-QINSGFPZSA-N
MW328.45 g/mol
LogP4.14
Rot. Bonds14

About (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid

(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid (PubChem CID 87120365) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid
PubChem CID87120365
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid
SMILESCCCCCCC/C=C(\O)C(=O)C(O)(CCCCC)CC(=O)O
InChIInChI=1S/C18H32O5/c1-3-5-7-8-9-10-12-15(19)17(22)18(23,14-16(20)21)13-11-6-4-2/h12,19,23H,3-11,13-14H2,1-2H3,(H,20,21)/b15-12-
InChIKeyWJQBQVKJXQTTEY-QINSGFPZSA-N
XLogP4.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid?
The IUPAC name of (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid (CID 87120365) is (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid.
What is the SMILES notation for (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid?
The canonical SMILES for (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid is CCCCCCC/C=C(\O)C(=O)C(O)(CCCCC)CC(=O)O.
What is the InChIKey of (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid?
The InChIKey is WJQBQVKJXQTTEY-QINSGFPZSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-5-7-8-9-10-12-15(19)17(22)18(23,14-16(20)21)13-11-6-4-2/h12,19,23H,3-11,13-14H2,1-2H3,(H,20,21)/b15-12-.
What are the key properties of (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid?
(Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid has a molecular weight of 328.45 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,5-dihydroxy-4-oxo-3-pentyltridec-5-enoic acid is sourced from PubChem (CID 87120365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).