3-methyl-3-(prop-2-enoylamino)hexanoic acid

C10H17NO3 — CID 150683608

IUPAC3-methyl-3-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(C)(CCC)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-10(3,7-9(13)14)11-8(12)5-2/h5H,2,4,6-7H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyJIJTYOFGNFWUIW-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 3-methyl-3-(prop-2-enoylamino)hexanoic acid

3-methyl-3-(prop-2-enoylamino)hexanoic acid (PubChem CID 150683608) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-methyl-3-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name3-methyl-3-(prop-2-enoylamino)hexanoic acid
PubChem CID150683608
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-methyl-3-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(C)(CCC)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-10(3,7-9(13)14)11-8(12)5-2/h5H,2,4,6-7H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyJIJTYOFGNFWUIW-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-3-(prop-2-enoylamino)pentanoic acid
CID 13879814
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
2-[(Prop-2-enoylamino)methyl]hexanoic acid
CID 87770589
4-(2-Carboxyethyl)-4-(prop-2-enoylamino)heptanedioic acid
CID 101788288
4-(1-Carboxyethyl)-4-(prop-2-enoylamino)heptanedioic acid
CID 124158574
2-Ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 129181177
2-Methyl-2-(prop-2-enoylamino)hexanoic acid
CID 141534909
2-[1-(Prop-2-enoylamino)cyclopentyl]acetic acid
CID 64671616
2-[1-(Prop-2-enoylamino)cyclohexyl]acetic acid
CID 64671973
2-[1-(But-2-enoylamino)cyclopentyl]acetic acid
CID 77058321
2-[1-(But-2-enoylamino)cyclohexyl]acetic acid
CID 77058385
2-[1-(But-2-enoylamino)cyclobutyl]acetic acid
CID 79848315

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 3-methyl-3-(prop-2-enoylamino)hexanoic acid (CID 150683608) is 3-methyl-3-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 3-methyl-3-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 3-methyl-3-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NC(C)(CCC)CC(=O)O.
What is the InChIKey of 3-methyl-3-(prop-2-enoylamino)hexanoic acid?
The InChIKey is JIJTYOFGNFWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-6-10(3,7-9(13)14)11-8(12)5-2/h5H,2,4,6-7H2,1,3H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-3-(prop-2-enoylamino)hexanoic acid?
3-methyl-3-(prop-2-enoylamino)hexanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 150683608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).