methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate

C19H31NO4 — CID 11588094

IUPACmethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
SMILESCCCCCOc1ncccc1C(O)CCCCCCC(=O)OC
InChIInChI=1S/C19H31NO4/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,3-9,12-13,15H2,1-2H3
InChIKeyBFHRRCYRDMEGBK-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.20
Rot. Bonds13

About methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate

methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate (PubChem CID 11588094) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
PubChem CID11588094
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namemethyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
SMILESCCCCCOc1ncccc1C(O)CCCCCCC(=O)OC
InChIInChI=1S/C19H31NO4/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,3-9,12-13,15H2,1-2H3
InChIKeyBFHRRCYRDMEGBK-UHFFFAOYSA-N
XLogP4.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
CID 23686958
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571
[2-(dimethylamino)-3-pyridinyl] octanoate
CID 154635229
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 9-bromooctadecanoate
CID 11731588
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate?
The IUPAC name of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate (CID 11588094) is methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate.
What is the SMILES notation for methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate?
The canonical SMILES for methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate is CCCCCOc1ncccc1C(O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate?
The InChIKey is BFHRRCYRDMEGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/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,3-9,12-13,15H2,1-2H3.
What are the key properties of methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate?
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate has a molecular weight of 337.46 g/mol, XLogP of 4.20, 13 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)octanoate is sourced from PubChem (CID 11588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).