2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid

C18H28ClNO4 — CID 170547895

IUPAC2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)(C(=O)O)C(C)(C)C)(OC)c1cc(Cl)ccn1
InChIInChI=1S/C18H28ClNO4/c1-16(2,3)17(4,15(21)22)9-7-10-18(23-5,24-6)14-12-13(19)8-11-20-14/h8,11-12H,7,9-10H2,1-6H3,(H,21,22)
InChIKeyNKJFCARMXGCTCA-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.49
Rot. Bonds8

About 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid

2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid (PubChem CID 170547895) has the molecular formula C18H28ClNO4 and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid
PubChem CID170547895
Molecular FormulaC18H28ClNO4
Molecular Weight357.88 g/mol
Exact Mass357.17
IUPAC Name2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid
SMILESCOC(CCCC(C)(C(=O)O)C(C)(C)C)(OC)c1cc(Cl)ccn1
InChIInChI=1S/C18H28ClNO4/c1-16(2,3)17(4,15(21)22)9-7-10-18(23-5,24-6)14-12-13(19)8-11-20-14/h8,11-12H,7,9-10H2,1-6H3,(H,21,22)
InChIKeyNKJFCARMXGCTCA-UHFFFAOYSA-N
XLogP4.49
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid with MolForge

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Related Compounds

methyl 2-(4-chloro-2-pyridinyl)-2,3,3,3-tetrafluoropropanoate
CID 24828891
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
2-tert-butyl-4-chloropyridine;phosphoryl trichloride
CID 87563896
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid
CID 155205883
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 144559566
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
4-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)pyridine-2-carboxamide
CID 103712367
4-chloro-N-(5-hydroxy-2,2-dimethylpentyl)pyridine-2-carboxamide
CID 103899472
methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid?
The IUPAC name of 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid (CID 170547895) is 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid.
What is the SMILES notation for 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid?
The canonical SMILES for 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid is COC(CCCC(C)(C(=O)O)C(C)(C)C)(OC)c1cc(Cl)ccn1.
What is the InChIKey of 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid?
The InChIKey is NKJFCARMXGCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO4/c1-16(2,3)17(4,15(21)22)9-7-10-18(23-5,24-6)14-12-13(19)8-11-20-14/h8,11-12H,7,9-10H2,1-6H3,(H,21,22).
What are the key properties of 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid?
2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid has a molecular weight of 357.88 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-chloro-2-pyridinyl)-6,6-dimethoxy-2-methylhexanoic acid is sourced from PubChem (CID 170547895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).