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

C21H37NO4 — CID 10316917

IUPACmethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18-19,23H,3-14,17H2,1-2H3/b16-15+
InChIKeySSCWSORHCBPVOS-FOCLMDBBSA-N
MW367.53 g/mol
LogP3.99
Rot. Bonds13

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

methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate (PubChem CID 10316917) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
PubChem CID10316917
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Namemethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18-19,23H,3-14,17H2,1-2H3/b16-15+
InChIKeySSCWSORHCBPVOS-FOCLMDBBSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
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
methyl 2,7-bis[2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69023632
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991
methyl 4-[2-[(2R)-2-[(E,3S)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 69246464
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
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
(Z)-N-cyclopropyl-7-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]hept-5-enamide
CID 71121730
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 162191249
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate (CID 10316917) is methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate is CCCCCC(O)/C=C/C1CCCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is SSCWSORHCBPVOS-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H37NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h15-16,18-19,23H,3-14,17H2,1-2H3/b16-15+.
What are the key properties of methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 367.53 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 10316917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).