methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate

C34H58N2O6 — CID 69023632

IUPACmethyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)C=CC1CCCC(=O)N1CCCCCC(C(=O)OC)N1C(=O)CCCC1C=CC(O)CCCCC
InChIInChI=1S/C34H58N2O6/c1-4-6-9-17-29(37)24-22-27-15-13-20-32(39)35(27)26-12-8-11-19-31(34(41)42-3)36-28(16-14-21-33(36)40)23-25-30(38)18-10-7-5-2/h22-25,27-31,37-38H,4-21,26H2,1-3H3
InChIKeyHUFUMCXIRZBYAP-UHFFFAOYSA-N
MW590.85 g/mol
LogP5.85
Rot. Bonds20

About methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate

methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate (PubChem CID 69023632) has the molecular formula C34H58N2O6 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate
PubChem CID69023632
Molecular FormulaC34H58N2O6
Molecular Weight590.85 g/mol
Exact Mass590.43
IUPAC Namemethyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)C=CC1CCCC(=O)N1CCCCCC(C(=O)OC)N1C(=O)CCCC1C=CC(O)CCCCC
InChIInChI=1S/C34H58N2O6/c1-4-6-9-17-29(37)24-22-27-15-13-20-32(39)35(27)26-12-8-11-19-31(34(41)42-3)36-28(16-14-21-33(36)40)23-25-30(38)18-10-7-5-2/h22-25,27-31,37-38H,4-21,26H2,1-3H3
InChIKeyHUFUMCXIRZBYAP-UHFFFAOYSA-N
XLogP5.85
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate with MolForge

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Related Compounds

methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
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
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
CID 10155288
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
(Z)-N-cyclopropyl-7-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]hept-5-enamide
CID 71121730
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-3-methylbutanoic acid
CID 10109784
methyl 4-[2-[(2R)-2-[(E,3S)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 69246464

Frequently Asked Questions

What is the IUPAC name of methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate (CID 69023632) is methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate is CCCCCC(O)C=CC1CCCC(=O)N1CCCCCC(C(=O)OC)N1C(=O)CCCC1C=CC(O)CCCCC.
What is the InChIKey of methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is HUFUMCXIRZBYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N2O6/c1-4-6-9-17-29(37)24-22-27-15-13-20-32(39)35(27)26-12-8-11-19-31(34(41)42-3)36-28(16-14-21-33(36)40)23-25-30(38)18-10-7-5-2/h22-25,27-31,37-38H,4-21,26H2,1-3H3.
What are the key properties of methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate?
methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 590.85 g/mol, XLogP of 5.85, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 69023632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).