7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid

C20H35NO5 — CID 162281296

IUPAC7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCCOCC(C)(O)C=C[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h12-13,17,25H,3-11,14-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1
InChIKeyUUYXVJKPZWDLSI-DIAVIDTQSA-N
MW369.50 g/mol
LogP3.14
Rot. Bonds13

About 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 162281296) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID162281296
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCCCOCC(C)(O)C=C[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H35NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h12-13,17,25H,3-11,14-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1
InChIKeyUUYXVJKPZWDLSI-DIAVIDTQSA-N
XLogP3.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 71121740
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
CID 162285370
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 162281296) is 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid is CCCOCC(C)(O)C=C[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is UUYXVJKPZWDLSI-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H35NO5/c1-3-15-26-16-20(2,25)13-12-17-9-8-10-18(22)21(17)14-7-5-4-6-11-19(23)24/h12-13,17,25H,3-11,14-16H2,1-2H3,(H,23,24)/t17-,20?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 369.50 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 162281296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).