2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid

C16H31NO4S — CID 175553159

IUPAC2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CC(C)C(C)CCCCC)CS(=O)(=O)O
InChIInChI=1S/C16H31NO4S/c1-6-8-9-10-13(3)14(4)11-16(5,12-22(19,20)21)17-15(18)7-2/h7,13-14H,2,6,8-12H2,1,3-5H3,(H,17,18)(H,19,20,21)
InChIKeyWZEQKCHBXHUGFK-UHFFFAOYSA-N
MW333.49 g/mol
LogP3.18
Rot. Bonds11

About 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid

2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid (PubChem CID 175553159) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid.

Molecular Properties

Compound Name2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid
PubChem CID175553159
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(CC(C)C(C)CCCCC)CS(=O)(=O)O
InChIInChI=1S/C16H31NO4S/c1-6-8-9-10-13(3)14(4)11-16(5,12-22(19,20)21)17-15(18)7-2/h7,13-14H,2,6,8-12H2,1,3-5H3,(H,17,18)(H,19,20,21)
InChIKeyWZEQKCHBXHUGFK-UHFFFAOYSA-N
XLogP3.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
CID 91155152
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid?
The IUPAC name of 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid (CID 175553159) is 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid.
What is the SMILES notation for 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid?
The canonical SMILES for 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid is C=CC(=O)NC(C)(CC(C)C(C)CCCCC)CS(=O)(=O)O.
What is the InChIKey of 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid?
The InChIKey is WZEQKCHBXHUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-6-8-9-10-13(3)14(4)11-16(5,12-22(19,20)21)17-15(18)7-2/h7,13-14H,2,6,8-12H2,1,3-5H3,(H,17,18)(H,19,20,21).
What are the key properties of 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid?
2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid has a molecular weight of 333.49 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-2-(prop-2-enoylamino)decane-1-sulfonic acid is sourced from PubChem (CID 175553159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).