3-(undec-10-enoylamino)propane-1-sulfonic acid

C14H27NO4S — CID 101283812

IUPAC3-(undec-10-enoylamino)propane-1-sulfonic acid
SMILESC=CCCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-2-3-4-5-6-7-8-9-11-14(16)15-12-10-13-20(17,18)19/h2H,1,3-13H2,(H,15,16)(H,17,18,19)
InChIKeyXQGVJYMHIDVWHD-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.69
Rot. Bonds13

About 3-(undec-10-enoylamino)propane-1-sulfonic acid

3-(undec-10-enoylamino)propane-1-sulfonic acid (PubChem CID 101283812) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-(undec-10-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(undec-10-enoylamino)propane-1-sulfonic acid
PubChem CID101283812
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name3-(undec-10-enoylamino)propane-1-sulfonic acid
SMILESC=CCCCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C14H27NO4S/c1-2-3-4-5-6-7-8-9-11-14(16)15-12-10-13-20(17,18)19/h2H,1,3-13H2,(H,15,16)(H,17,18,19)
InChIKeyXQGVJYMHIDVWHD-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.69
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
N-[3-[2-[3-(undec-10-enoylamino)propylamino]ethylamino]propyl]undec-10-enamide
CID 59864047
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102
N-[2-hydroxy-3-(undec-10-enoylamino)propyl]undec-10-enamide
CID 156612713
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033

Frequently Asked Questions

What is the IUPAC name of 3-(undec-10-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(undec-10-enoylamino)propane-1-sulfonic acid (CID 101283812) is 3-(undec-10-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(undec-10-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(undec-10-enoylamino)propane-1-sulfonic acid is C=CCCCCCCCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(undec-10-enoylamino)propane-1-sulfonic acid?
The InChIKey is XQGVJYMHIDVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-2-3-4-5-6-7-8-9-11-14(16)15-12-10-13-20(17,18)19/h2H,1,3-13H2,(H,15,16)(H,17,18,19).
What are the key properties of 3-(undec-10-enoylamino)propane-1-sulfonic acid?
3-(undec-10-enoylamino)propane-1-sulfonic acid has a molecular weight of 305.44 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(undec-10-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 101283812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).