sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate

C18H26NNaO4 — CID 23686958

IUPACsodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
SMILESCCCCCOc1ncccc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H27NO4.Na/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22;/h4,6,9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22);/q;+1/p-1/b6-4-;
InChIKeyVKOWDSWRQGUYNW-YHSAGPEESA-M
MW343.40 g/mol
LogP-0.45
Rot. Bonds12

About sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate

sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate (PubChem CID 23686958) has the molecular formula C18H26NNaO4 and a molecular weight of 343.40 g/mol. Its IUPAC name is sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate.

Molecular Properties

Compound Namesodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
PubChem CID23686958
Molecular FormulaC18H26NNaO4
Molecular Weight343.40 g/mol
Exact Mass343.18
IUPAC Namesodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
SMILESCCCCCOc1ncccc1C(O)C/C=C\CCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H27NO4.Na/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22;/h4,6,9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22);/q;+1/p-1/b6-4-;
InChIKeyVKOWDSWRQGUYNW-YHSAGPEESA-M
XLogP-0.45
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
(E)-tetradec-5-enoate
CID 22378170
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
2-pentoxypyridine-3-carbaldehyde
CID 11622489
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate?
The IUPAC name of sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate (CID 23686958) is sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate.
What is the SMILES notation for sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate?
The canonical SMILES for sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate is CCCCCOc1ncccc1C(O)C/C=C\CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate?
The InChIKey is VKOWDSWRQGUYNW-YHSAGPEESA-M. The full InChI is InChI=1S/C18H27NO4.Na/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22;/h4,6,9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22);/q;+1/p-1/b6-4-;.
What are the key properties of sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate?
sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate has a molecular weight of 343.40 g/mol, XLogP of -0.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate is sourced from PubChem (CID 23686958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).