2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid

C13H23NO4 — CID 75113125

IUPAC2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCCCOC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-9-18-12(17)14-10(11(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyHGLGPVAXXFHTGG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.57
Rot. Bonds7

About 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid

2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 75113125) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
PubChem CID75113125
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCCCOC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-8-9-18-12(17)14-10(11(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16)
InChIKeyHGLGPVAXXFHTGG-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
CID 90718050
(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
(2S)-2-(pent-4-enoxycarbonylamino)pentanoic acid
CID 59617618
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
CID 59287148
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
2-cyclohexyl-2-(hex-5-enoxycarbonylamino)acetic acid
CID 66781911
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetic acid
CID 66782617
3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
CID 123818101
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid (CID 75113125) is 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid is C=CCCCCOC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is HGLGPVAXXFHTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-7-8-9-18-12(17)14-10(11(15)16)13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,17)(H,15,16).
What are the key properties of 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 75113125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).