(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid

C14H25NO3 — CID 120692810

IUPAC(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-6-8-11(13(17)18)15-12(16)9-7-10-14(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyFXOQKFZZBKHJAV-AATRIKPKSA-N
MW255.36 g/mol
LogP2.74
Rot. Bonds7

About (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid

(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid (PubChem CID 120692810) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
PubChem CID120692810
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-6-8-11(13(17)18)15-12(16)9-7-10-14(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyFXOQKFZZBKHJAV-AATRIKPKSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
N-ethyl-5,5-dimethylhexanamide
CID 121264886
(E)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hex-4-enoic acid
CID 120693059
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
(E)-2-[3-(benzenesulfonamido)propanoylamino]hex-4-enoic acid
CID 120694145

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid?
The IUPAC name of (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid (CID 120692810) is (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid.
What is the SMILES notation for (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid?
The canonical SMILES for (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid is C/C=C/CC(NC(=O)CCCC(C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid?
The InChIKey is FXOQKFZZBKHJAV-AATRIKPKSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-8-11(13(17)18)15-12(16)9-7-10-14(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid?
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid is sourced from PubChem (CID 120692810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).