4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid

C13H23NO3 — CID 77024843

IUPAC4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid
SMILESCCC=C(C)C(=O)NCCC(C)CCC(=O)O
InChIInChI=1S/C13H23NO3/c1-4-5-11(3)13(17)14-9-8-10(2)6-7-12(15)16/h5,10H,4,6-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVCZUUWZJXMACCG-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.35
Rot. Bonds8

About 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid

4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid (PubChem CID 77024843) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid
PubChem CID77024843
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid
SMILESCCC=C(C)C(=O)NCCC(C)CCC(=O)O
InChIInChI=1S/C13H23NO3/c1-4-5-11(3)13(17)14-9-8-10(2)6-7-12(15)16/h5,10H,4,6-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVCZUUWZJXMACCG-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.35
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

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029656
6-[(4-Methyl-2-methylidenepentanoyl)amino]hexanoic acid
CID 12769070
8-[(4-Methyl-2-methylidenepentanoyl)amino]octanoic acid
CID 20563968
4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470507
2,2,3-Trimethyl-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 53779770
2-Methyl-6-(prop-2-enoylamino)hexanoic acid
CID 54183114
4-[(Hex-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54267069
4-(Acetamidomethyl)cyclohex-1-ene-1-carboxylic acid
CID 70190099
2-Methyl-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87769965
2-[(2-Methylprop-2-enoylamino)methyl]hexanoic acid
CID 87770541
2-[2-(2-Methylprop-2-enoylamino)ethyl]pentanoic acid
CID 87771062
2-Methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid
CID 89853263

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The IUPAC name of 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid (CID 77024843) is 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The canonical SMILES for 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid is CCC=C(C)C(=O)NCCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
The InChIKey is VCZUUWZJXMACCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-11(3)13(17)14-9-8-10(2)6-7-12(15)16/h5,10H,4,6-9H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid?
4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylpent-2-enoylamino)hexanoic acid is sourced from PubChem (CID 77024843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).