7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid

C19H31NO5 — CID 162283320

IUPAC7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCCCOCC(O)C=C[C@H]1CCCC(=O)N1CC=CCCCC(=O)O
InChIInChI=1S/C19H31NO5/c1-2-14-25-15-17(21)12-11-16-8-7-9-18(22)20(16)13-6-4-3-5-10-19(23)24/h4,6,11-12,16-17,21H,2-3,5,7-10,13-15H2,1H3,(H,23,24)/t16-,17?/m1/s1
InChIKeyPDHDTMUVADTGHN-TZHYSIJRSA-N
MW353.46 g/mol
LogP2.52
Rot. Bonds12

About 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid

7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 162283320) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID162283320
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCCCOCC(O)C=C[C@H]1CCCC(=O)N1CC=CCCCC(=O)O
InChIInChI=1S/C19H31NO5/c1-2-14-25-15-17(21)12-11-16-8-7-9-18(22)20(16)13-6-4-3-5-10-19(23)24/h4,6,11-12,16-17,21H,2-3,5,7-10,13-15H2,1H3,(H,23,24)/t16-,17?/m1/s1
InChIKeyPDHDTMUVADTGHN-TZHYSIJRSA-N
XLogP2.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.52
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'}

Analyze 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 71209732
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
(Z)-N-cyclopropyl-7-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]hept-5-enamide
CID 71121730
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162281733
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
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
(Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86297549
7-[(2R)-2-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 162281296
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178
propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 23577212
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 162283320) is 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid is CCCOCC(O)C=C[C@H]1CCCC(=O)N1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is PDHDTMUVADTGHN-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H31NO5/c1-2-14-25-15-17(21)12-11-16-8-7-9-18(22)20(16)13-6-4-3-5-10-19(23)24/h4,6,11-12,16-17,21H,2-3,5,7-10,13-15H2,1H3,(H,23,24)/t16-,17?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 353.46 g/mol, XLogP of 2.52, 12 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-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 162283320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).