(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid

C14H25NO3 — CID 120692564

IUPAC(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CC(CC)C(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-7-8-12(14(17)18)15-13(16)9-11(6-2)10(3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,15,16)(H,17,18)/b7-5+
InChIKeyBRXGTRYJYQHUBR-FNORWQNLSA-N
MW255.36 g/mol
LogP2.59
Rot. Bonds8

About (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid

(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid (PubChem CID 120692564) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
PubChem CID120692564
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CC(CC)C(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-5-7-8-12(14(17)18)15-13(16)9-11(6-2)10(3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,15,16)(H,17,18)/b7-5+
InChIKeyBRXGTRYJYQHUBR-FNORWQNLSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.59
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

2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
CID 120694250
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330
5-ethyl-6-methylhept-2-ene
CID 54081587
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid (CID 120692564) is (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CC(CC)C(C)C)C(=O)O.
What is the InChIKey of (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid?
The InChIKey is BRXGTRYJYQHUBR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-7-8-12(14(17)18)15-13(16)9-11(6-2)10(3)4/h5,7,10-12H,6,8-9H2,1-4H3,(H,15,16)(H,17,18)/b7-5+.
What are the key properties of (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid?
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).