hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate

C14H21NO3 — CID 131972247

IUPAChydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
SMILESCCC(C)(CC(C)c1ccncc1)C(=O)OCO
InChIInChI=1S/C14H21NO3/c1-4-14(3,13(17)18-10-16)9-11(2)12-5-7-15-8-6-12/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyOZQVXKDFLQPCHM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.48
Rot. Bonds6

About hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate

hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate (PubChem CID 131972247) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate.

Molecular Properties

Compound Namehydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
PubChem CID131972247
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namehydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
SMILESCCC(C)(CC(C)c1ccncc1)C(=O)OCO
InChIInChI=1S/C14H21NO3/c1-4-14(3,13(17)18-10-16)9-11(2)12-5-7-15-8-6-12/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyOZQVXKDFLQPCHM-UHFFFAOYSA-N
XLogP2.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-2-methyl-N-(1-pyridin-4-ylethyl)butanamide
CID 114291939
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
CID 59741509
(2R)-2-amino-N-[(1R)-1-pyridin-4-ylethyl]pentanamide
CID 107570248
[(3S)-3-hydroxy-2,2-dimethyl-3-pyridin-4-ylpropyl] acetate
CID 132541644
2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
CID 155645480
2-pyridin-4-ylbutanamide
CID 67405148
2-amino-N,2-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 79804986
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
CID 155645481
4-(3,3-dimethylpentan-2-yl)pyridine
CID 144548059
hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-phenylheptanoate;hydroxymethyl 2-ethyl-2-methyl-6-naphthalen-2-yl-4-pyridin-4-ylheptanoate;bis(1-O-(hydroxymethyl) 5-O-methyl 2-ethyl-4-[2-(4-methoxyphenyl)propyl]-2-methylpentanedioate);5-(4-phenylhexan-2-yl)naphthalen-1-ol;4-(4-pyridin-2-ylhexan-2-yl)phenol
CID 161066704
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate?
The IUPAC name of hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate (CID 131972247) is hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate.
What is the SMILES notation for hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate?
The canonical SMILES for hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate is CCC(C)(CC(C)c1ccncc1)C(=O)OCO.
What is the InChIKey of hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate?
The InChIKey is OZQVXKDFLQPCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(3,13(17)18-10-16)9-11(2)12-5-7-15-8-6-12/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate?
hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate is sourced from PubChem (CID 131972247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).