6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid

C22H37NO5 — CID 170246328

IUPAC6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCC(C)C(=O)CC1(CC(=O)C(C)(C)C)CCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C22H37NO5/c1-16(2)17(24)14-22(15-18(25)21(3,4)5)10-12-23(13-11-22)19(26)8-6-7-9-20(27)28/h16H,6-15H2,1-5H3,(H,27,28)
InChIKeyQCQXVOZRXZCAOY-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.86
Rot. Bonds10

About 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid

6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid (PubChem CID 170246328) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid
PubChem CID170246328
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid
SMILESCC(C)C(=O)CC1(CC(=O)C(C)(C)C)CCN(C(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C22H37NO5/c1-16(2)17(24)14-22(15-18(25)21(3,4)5)10-12-23(13-11-22)19(26)8-6-7-9-20(27)28/h16H,6-15H2,1-5H3,(H,27,28)
InChIKeyQCQXVOZRXZCAOY-UHFFFAOYSA-N
XLogP3.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4,4-bis(2-oxopropyl)piperidin-1-yl]-6-oxohexanoic acid
CID 145408296
6-(3-azaspiro[5.5]undecan-3-yl)-6-oxohexanoic acid
CID 62936033
7-methyl-1-piperidin-1-yloctane-1,6-dione
CID 166128163
5-(3-azaspiro[5.5]undecan-3-yl)-5-oxopentanoic acid
CID 62936546
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
5-(3,3-difluoropiperidin-1-yl)-5-oxopentanoic acid
CID 116991461
5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-5-oxopentanoic acid
CID 107214631
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
CID 142588187
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]hept-6-yn-1-one
CID 134168411
6-(8-oxa-2-azaspiro[4.5]decan-2-yl)-6-oxohexanoic acid
CID 114279188
1-(4,4-diethylpiperidin-1-yl)-4-hydroxypentan-1-one
CID 79192492

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid (CID 170246328) is 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid is CC(C)C(=O)CC1(CC(=O)C(C)(C)C)CCN(C(=O)CCCCC(=O)O)CC1.
What is the InChIKey of 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid?
The InChIKey is QCQXVOZRXZCAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-16(2)17(24)14-22(15-18(25)21(3,4)5)10-12-23(13-11-22)19(26)8-6-7-9-20(27)28/h16H,6-15H2,1-5H3,(H,27,28).
What are the key properties of 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid?
6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid has a molecular weight of 395.54 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-dimethyl-2-oxobutyl)-4-(3-methyl-2-oxobutyl)piperidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 170246328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).