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

C19H27NO4 — CID 11674387

IUPACmethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
SMILESCCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C19H27NO4/c1-3-4-9-15-24-19-16(11-10-14-20-19)17(21)12-7-5-6-8-13-18(22)23-2/h10-11,14,17,21H,3-4,6,8-9,12-13,15H2,1-2H3
InChIKeyYEVFWPNBOURHOL-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.42
Rot. Bonds10

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

methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate (PubChem CID 11674387) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
PubChem CID11674387
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
SMILESCCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C19H27NO4/c1-3-4-9-15-24-19-16(11-10-14-20-19)17(21)12-7-5-6-8-13-18(22)23-2/h10-11,14,17,21H,3-4,6,8-9,12-13,15H2,1-2H3
InChIKeyYEVFWPNBOURHOL-UHFFFAOYSA-N
XLogP3.42
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The IUPAC name of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate (CID 11674387) is methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate.
What is the SMILES notation for methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The canonical SMILES for methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate is CCCCCOc1ncccc1C(O)CC#CCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
The InChIKey is YEVFWPNBOURHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-4-9-15-24-19-16(11-10-14-20-19)17(21)12-7-5-6-8-13-18(22)23-2/h10-11,14,17,21H,3-4,6,8-9,12-13,15H2,1-2H3.
What are the key properties of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate?
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate has a molecular weight of 333.43 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate is sourced from PubChem (CID 11674387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).