2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide

C22H37NO — CID 130437627

IUPAC2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide
SMILESC=C/C(C)=C\C(=C/C(=C)C)CNC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H37NO/c1-11-17(4)13-18(12-16(2)3)15-23-20(24)19(22(8,9)10)14-21(5,6)7/h11-13,19H,1-2,14-15H2,3-10H3,(H,23,24)/b17-13-,18-12+
InChIKeyLHKUYIUNGBXWBS-OISIGJEPSA-N
MW331.54 g/mol
LogP5.84
Rot. Bonds7

About 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide

2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide (PubChem CID 130437627) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide.

Molecular Properties

Compound Name2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide
PubChem CID130437627
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide
SMILESC=C/C(C)=C\C(=C/C(=C)C)CNC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H37NO/c1-11-17(4)13-18(12-16(2)3)15-23-20(24)19(22(8,9)10)14-21(5,6)7/h11-13,19H,1-2,14-15H2,3-10H3,(H,23,24)/b17-13-,18-12+
InChIKeyLHKUYIUNGBXWBS-OISIGJEPSA-N
XLogP5.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]acetamide
CID 170190976
N-(2-amino-2-oxoethyl)-2-tert-butyl-4,4-dimethylpentanamide
CID 88988167
2-tert-butyl-N-ethyl-4,4-dimethylpentanamide
CID 88561290
2-tert-butyl-4,4-dimethyl-N-propylpentanamide
CID 121265105
2-tert-butyl-4,4-dimethyl-N-[3-(methylamino)propyl]pentanamide
CID 170128200
2-tert-butyl-N-[4-(dimethylamino)-2,4-dimethylpentan-2-yl]-4,4-dimethylpentanamide
CID 143433202
[(2-tert-butyl-4,4-dimethylpentanoyl)-iodoamino]methyl prop-2-enoate
CID 170127921
2-tert-butyl-N-dodecyl-4,4-dimethylpentanamide
CID 89331176
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
[2-[(2-tert-butyl-4,4-dimethylpentanoyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
CID 129124769
2-tert-butyl-N-carbamoyl-4,4-dimethylpentanamide
CID 144616082
6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
CID 123438047

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide?
The IUPAC name of 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide (CID 130437627) is 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide.
What is the SMILES notation for 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide?
The canonical SMILES for 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide is C=C/C(C)=C\C(=C/C(=C)C)CNC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide?
The InChIKey is LHKUYIUNGBXWBS-OISIGJEPSA-N. The full InChI is InChI=1S/C22H37NO/c1-11-17(4)13-18(12-16(2)3)15-23-20(24)19(22(8,9)10)14-21(5,6)7/h11-13,19H,1-2,14-15H2,3-10H3,(H,23,24)/b17-13-,18-12+.
What are the key properties of 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide?
2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide has a molecular weight of 331.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-dimethyl-N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]pentanamide is sourced from PubChem (CID 130437627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).