8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate

C18H24NO4- — CID 91936589

IUPAC8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
SMILESCCCCCOc1ncccc1C(O)CC#CCCCC(=O)[O-]
InChIInChI=1S/C18H25NO4/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22/h9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22)/p-1
InChIKeyMMNXTSNHRIKURJ-UHFFFAOYSA-M
MW318.39 g/mol
LogP2.00
Rot. Bonds10

About 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate

8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate (PubChem CID 91936589) has the molecular formula C18H24NO4- and a molecular weight of 318.39 g/mol. Its IUPAC name is 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate.

Molecular Properties

Compound Name8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
PubChem CID91936589
Molecular FormulaC18H24NO4-
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
SMILESCCCCCOc1ncccc1C(O)CC#CCCCC(=O)[O-]
InChIInChI=1S/C18H25NO4/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22/h9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22)/p-1
InChIKeyMMNXTSNHRIKURJ-UHFFFAOYSA-M
XLogP2.00
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
CID 23686958
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
CID 23684920
8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
CID 11645813
8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
CID 129010635
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
CID 11588094
methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
CID 11669503
1-(2-ethoxy-3-pyridinyl)hexan-1-one
CID 86237866
2-hexoxypyridine-3-carboximidamide
CID 29002899
docos-13-ynoate;bis(trimethylazanium);chloride
CID 141426777
2,3-didecoxypyridine
CID 151922374
2-pentoxypyridine-3-carbaldehyde
CID 11622489
(2-octoxy-3-pyridinyl)boronic acid
CID 57324718

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The IUPAC name of 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate (CID 91936589) is 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate.
What is the SMILES notation for 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The canonical SMILES for 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate is CCCCCOc1ncccc1C(O)CC#CCCCC(=O)[O-].
What is the InChIKey of 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The InChIKey is MMNXTSNHRIKURJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25NO4/c1-2-3-8-14-23-18-15(10-9-13-19-18)16(20)11-6-4-5-7-12-17(21)22/h9-10,13,16,20H,2-3,5,7-8,11-12,14H2,1H3,(H,21,22)/p-1.
What are the key properties of 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate has a molecular weight of 318.39 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate is sourced from PubChem (CID 91936589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).