N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide

C15H28N2O3 — CID 137383448

IUPACN-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide
SMILESC=CCCCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C15H28N2O3/c1-4-5-6-7-8-13(19)16-9-10-17-14(20)11-15(2,3)12-18/h4,18H,1,5-12H2,2-3H3,(H,16,19)(H,17,20)
InChIKeyHNJANIRFADOOCQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.37
Rot. Bonds11

About N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide

N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide (PubChem CID 137383448) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide
PubChem CID137383448
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC NameN-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide
SMILESC=CCCCCC(=O)NCCNC(=O)CC(C)(C)CO
InChIInChI=1S/C15H28N2O3/c1-4-5-6-7-8-13(19)16-9-10-17-14(20)11-15(2,3)12-18/h4,18H,1,5-12H2,2-3H3,(H,16,19)(H,17,20)
InChIKeyHNJANIRFADOOCQ-UHFFFAOYSA-N
XLogP1.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[3-(undec-10-enoylamino)propylamino]ethylamino]propyl]undec-10-enamide
CID 59864047
8-hydroxy-N-(7-hydroxy-6,6-dimethylheptyl)-7,7-dimethyloctanamide
CID 91426047
N-[2-(ethylidenecarbamothioylamino)ethyl]undec-10-enamide
CID 141055788
2,2-dimethylhept-6-en-1-ol
CID 12063159
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
N-[2-hydroxy-3-(undec-10-enoylamino)propyl]undec-10-enamide
CID 156612713
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102
dimethyl-bis[(oct-7-enoylamino)methyl]azanium
CID 102117908
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
CID 138497832
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide?
The IUPAC name of N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide (CID 137383448) is N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide.
What is the SMILES notation for N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide?
The canonical SMILES for N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide is C=CCCCCC(=O)NCCNC(=O)CC(C)(C)CO.
What is the InChIKey of N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide?
The InChIKey is HNJANIRFADOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-5-6-7-8-13(19)16-9-10-17-14(20)11-15(2,3)12-18/h4,18H,1,5-12H2,2-3H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide?
N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide has a molecular weight of 284.40 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxy-3,3-dimethylbutanoyl)amino]ethyl]hept-6-enamide is sourced from PubChem (CID 137383448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).