N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide

C25H43NO4 — CID 11742944

IUPACN-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)[C@H](CO)NC(C)=O)cc1C
InChIInChI=1S/C25H43NO4/c1-4-5-12-17-25-20(2)18-22(30-25)15-13-10-8-6-7-9-11-14-16-24(29)23(19-27)26-21(3)28/h18,23,27H,4-17,19H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyXUCVFGSDHXEBNT-QHCPKHFHSA-N
MW421.62 g/mol
LogP5.44
Rot. Bonds18

About N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide

N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide (PubChem CID 11742944) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide
PubChem CID11742944
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC NameN-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)[C@H](CO)NC(C)=O)cc1C
InChIInChI=1S/C25H43NO4/c1-4-5-12-17-25-20(2)18-22(30-25)15-13-10-8-6-7-9-11-14-16-24(29)23(19-27)26-21(3)28/h18,23,27H,4-17,19H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyXUCVFGSDHXEBNT-QHCPKHFHSA-N
XLogP5.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide (CID 11742944) is N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide is CCCCCc1oc(CCCCCCCCCCC(=O)[C@H](CO)NC(C)=O)cc1C.
What is the InChIKey of N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide?
The InChIKey is XUCVFGSDHXEBNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H43NO4/c1-4-5-12-17-25-20(2)18-22(30-25)15-13-10-8-6-7-9-11-14-16-24(29)23(19-27)26-21(3)28/h18,23,27H,4-17,19H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide?
N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide has a molecular weight of 421.62 g/mol, XLogP of 5.44, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-13-(4-methyl-5-pentylfuran-2-yl)-3-oxotridecan-2-yl]acetamide is sourced from PubChem (CID 11742944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).