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

C26H45NO4 — CID 85081747

IUPACN-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)C(CO)NC(C)=O)c(C)c1C
InChIInChI=1S/C26H45NO4/c1-5-6-13-17-25-20(2)21(3)26(31-25)18-15-12-10-8-7-9-11-14-16-24(30)23(19-28)27-22(4)29/h23,28H,5-19H2,1-4H3,(H,27,29)
InChIKeyXEIDOOQMCAXMJT-UHFFFAOYSA-N
MW435.65 g/mol
LogP5.75
Rot. Bonds18

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

N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide (PubChem CID 85081747) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
PubChem CID85081747
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC NameN-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
SMILESCCCCCc1oc(CCCCCCCCCCC(=O)C(CO)NC(C)=O)c(C)c1C
InChIInChI=1S/C26H45NO4/c1-5-6-13-17-25-20(2)21(3)26(31-25)18-15-12-10-8-7-9-11-14-16-24(30)23(19-28)27-22(4)29/h23,28H,5-19H2,1-4H3,(H,27,29)
InChIKeyXEIDOOQMCAXMJT-UHFFFAOYSA-N
XLogP5.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 55.75
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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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
CID 11338535
3-(chloroamino)tridecan-4-one
CID 87481365
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
methyl 2-acetamidooctanoate
CID 6429509
2-acetamidotetracosanoic acid
CID 13224380
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
3-(2,3-dihydroxypropylamino)pentacosan-4-one
CID 87150229
2-hydroxyicosan-3-one
CID 57023276
[(2S)-1-hydroxy-3-oxoicosan-2-yl]azanium
CID 70678614
2-amino-1-hydroxyoctadecan-3-one
CID 631
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919

Frequently Asked Questions

What is the IUPAC name of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide?
The IUPAC name of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide (CID 85081747) is N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide.
What is the SMILES notation for N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide?
The canonical SMILES for N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide is CCCCCc1oc(CCCCCCCCCCC(=O)C(CO)NC(C)=O)c(C)c1C.
What is the InChIKey of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide?
The InChIKey is XEIDOOQMCAXMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO4/c1-5-6-13-17-25-20(2)21(3)26(31-25)18-15-12-10-8-7-9-11-14-16-24(30)23(19-28)27-22(4)29/h23,28H,5-19H2,1-4H3,(H,27,29).
What are the key properties of N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide?
N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide has a molecular weight of 435.65 g/mol, XLogP of 5.75, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide is sourced from PubChem (CID 85081747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).