[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate

C24H31NO5 — CID 146534531

IUPAC[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OCc1cnc(C)c(O)c1COC(=O)C(C)(C)CCC#C
InChIInChI=1S/C24H31NO5/c1-8-10-12-23(4,5)21(27)29-15-18-14-25-17(3)20(26)19(18)16-30-22(28)24(6,7)13-11-9-2/h1-2,14,26H,10-13,15-16H2,3-7H3
InChIKeyFITAOPYRGOAKIG-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.06
Rot. Bonds10

About [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate

[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate (PubChem CID 146534531) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate.

Molecular Properties

Compound Name[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
PubChem CID146534531
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OCc1cnc(C)c(O)c1COC(=O)C(C)(C)CCC#C
InChIInChI=1S/C24H31NO5/c1-8-10-12-23(4,5)21(27)29-15-18-14-25-17(3)20(26)19(18)16-30-22(28)24(6,7)13-11-9-2/h1-2,14,26H,10-13,15-16H2,3-7H3
InChIKeyFITAOPYRGOAKIG-UHFFFAOYSA-N
XLogP4.06
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
The IUPAC name of [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate (CID 146534531) is [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate.
What is the SMILES notation for [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
The canonical SMILES for [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate is C#CCCC(C)(C)C(=O)OCc1cnc(C)c(O)c1COC(=O)C(C)(C)CCC#C.
What is the InChIKey of [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
The InChIKey is FITAOPYRGOAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-8-10-12-23(4,5)21(27)29-15-18-14-25-17(3)20(26)19(18)16-30-22(28)24(6,7)13-11-9-2/h1-2,14,26H,10-13,15-16H2,3-7H3.
What are the key properties of [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
[4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate has a molecular weight of 413.51 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylhex-5-ynoyloxymethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate is sourced from PubChem (CID 146534531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).