(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid

C24H39NO4 — CID 142974181

IUPAC(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid
SMILESCCC1=C(CC(O)CCC2CCCC(=O)N2C[C@H](C)CCCCC(=O)O)CC=C1
InChIInChI=1S/C24H39NO4/c1-3-19-9-6-10-20(19)16-22(26)15-14-21-11-7-12-23(27)25(21)17-18(2)8-4-5-13-24(28)29/h6,9,18,21-22,26H,3-5,7-8,10-17H2,1-2H3,(H,28,29)/t18-,21?,22?/m1/s1
InChIKeyCZPHIQXUYXQLLW-OSFYOIPJSA-N
MW405.58 g/mol
LogP4.85
Rot. Bonds13

About (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid

(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid (PubChem CID 142974181) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid.

Molecular Properties

Compound Name(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid
PubChem CID142974181
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid
SMILESCCC1=C(CC(O)CCC2CCCC(=O)N2C[C@H](C)CCCCC(=O)O)CC=C1
InChIInChI=1S/C24H39NO4/c1-3-19-9-6-10-20(19)16-22(26)15-14-21-11-7-12-23(27)25(21)17-18(2)8-4-5-13-24(28)29/h6,9,18,21-22,26H,3-5,7-8,10-17H2,1-2H3,(H,28,29)/t18-,21?,22?/m1/s1
InChIKeyCZPHIQXUYXQLLW-OSFYOIPJSA-N
XLogP4.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid?
The IUPAC name of (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid (CID 142974181) is (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid.
What is the SMILES notation for (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid?
The canonical SMILES for (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid is CCC1=C(CC(O)CCC2CCCC(=O)N2C[C@H](C)CCCCC(=O)O)CC=C1.
What is the InChIKey of (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid?
The InChIKey is CZPHIQXUYXQLLW-OSFYOIPJSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-19-9-6-10-20(19)16-22(26)15-14-21-11-7-12-23(27)25(21)17-18(2)8-4-5-13-24(28)29/h6,9,18,21-22,26H,3-5,7-8,10-17H2,1-2H3,(H,28,29)/t18-,21?,22?/m1/s1.
What are the key properties of (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid?
(6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid has a molecular weight of 405.58 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[2-[4-(2-ethylcyclopenta-1,3-dien-1-yl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]-6-methylheptanoic acid is sourced from PubChem (CID 142974181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).