N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide

C25H37NO6S — CID 156744302

IUPACN-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)NC(=O)CC(C)=O
InChIInChI=1S/C25H37NO6S/c1-6-7-8-12-20-16-22(28)21(14-13-18(4)11-9-10-17(2)3)24(30)25(20)33(31,32)26-23(29)15-19(5)27/h10,13,16,28,30H,6-9,11-12,14-15H2,1-5H3,(H,26,29)
InChIKeyNNHXXNBGHQCZRH-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.85
Rot. Bonds13

About N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide

N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide (PubChem CID 156744302) has the molecular formula C25H37NO6S and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
PubChem CID156744302
Molecular FormulaC25H37NO6S
Molecular Weight479.64 g/mol
Exact Mass479.23
IUPAC NameN-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)NC(=O)CC(C)=O
InChIInChI=1S/C25H37NO6S/c1-6-7-8-12-20-16-22(28)21(14-13-18(4)11-9-10-17(2)3)24(30)25(20)33(31,32)26-23(29)15-19(5)27/h10,13,16,28,30H,6-9,11-12,14-15H2,1-5H3,(H,26,29)
InChIKeyNNHXXNBGHQCZRH-UHFFFAOYSA-N
XLogP4.85
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-2-(1,3-thiazol-2-yl)acetamide
CID 156744341
N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfonyloxetane-2-carboxamide
CID 168737582
4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744356
4-(2,6-diazaspiro[3.3]heptan-2-ylsulfonyl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744278
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744286
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
CID 156744317
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide?
The IUPAC name of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide (CID 156744302) is N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide.
What is the SMILES notation for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide?
The canonical SMILES for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)NC(=O)CC(C)=O.
What is the InChIKey of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide?
The InChIKey is NNHXXNBGHQCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6S/c1-6-7-8-12-20-16-22(28)21(14-13-18(4)11-9-10-17(2)3)24(30)25(20)33(31,32)26-23(29)15-19(5)27/h10,13,16,28,30H,6-9,11-12,14-15H2,1-5H3,(H,26,29).
What are the key properties of N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide?
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide has a molecular weight of 479.64 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide is sourced from PubChem (CID 156744302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).