(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide

C16H27NO6 — CID 91529414

IUPAC(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide
SMILESCC(C)=CCCC(C)=CCNC(=O)C(=O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,12-14,18-21H,4,6,8-9H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1
InChIKeySKZOHBIAEKVTTJ-BFHYXJOUSA-N
MW329.39 g/mol
LogP-0.56
Rot. Bonds10

About (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide

(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide (PubChem CID 91529414) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide.

Molecular Properties

Compound Name(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide
PubChem CID91529414
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide
SMILESCC(C)=CCCC(C)=CCNC(=O)C(=O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,12-14,18-21H,4,6,8-9H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1
InChIKeySKZOHBIAEKVTTJ-BFHYXJOUSA-N
XLogP-0.56
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide with MolForge

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Related Compounds

N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide
CID 87282705
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxopentanamide
CID 118119915
N-[(2E)-3,7-dimethylocta-2,6-dienyl]butanamide
CID 59793391
(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraene-1,2,3-triol
CID 121434427
(E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]but-2-enamide
CID 11521413
N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
CID 158673741
1-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]cyclopropane-1-carboxylic acid
CID 151276822

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The IUPAC name of (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide (CID 91529414) is (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide.
What is the SMILES notation for (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The canonical SMILES for (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide is CC(C)=CCCC(C)=CCNC(=O)C(=O)[C@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide?
The InChIKey is SKZOHBIAEKVTTJ-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,12-14,18-21H,4,6,8-9H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide?
(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide has a molecular weight of 329.39 g/mol, XLogP of -0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide is sourced from PubChem (CID 91529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).