4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid

C16H30O4S — CID 151546395

IUPAC4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid
SMILESC=C(C)C(=O)C(CCCCCCCC)CC(C)S(=O)(=O)O
InChIInChI=1S/C16H30O4S/c1-5-6-7-8-9-10-11-15(16(17)13(2)3)12-14(4)21(18,19)20/h14-15H,2,5-12H2,1,3-4H3,(H,18,19,20)
InChIKeyPZNZDMLTIDJSTI-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.16
Rot. Bonds12

About 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid

4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid (PubChem CID 151546395) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid
PubChem CID151546395
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid
SMILESC=C(C)C(=O)C(CCCCCCCC)CC(C)S(=O)(=O)O
InChIInChI=1S/C16H30O4S/c1-5-6-7-8-9-10-11-15(16(17)13(2)3)12-14(4)21(18,19)20/h14-15H,2,5-12H2,1,3-4H3,(H,18,19,20)
InChIKeyPZNZDMLTIDJSTI-UHFFFAOYSA-N
XLogP4.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
1-aminooctadecane-1-sulfonic acid
CID 87917836
5-(2-aminopropan-2-yl)-2,4-dimethylundec-1-en-3-one
CID 21279920
pentacosan-13-amine;sulfuric acid
CID 135341364
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
3-pentylnonan-2-one
CID 21290467
2-methylidene-3-octyldodecanamide
CID 87240147
2-methylidene-3-propylnonadecanoic acid
CID 174308550
1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
CID 154356548
tetradecane-2,13-disulfonic acid
CID 155491142

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid?
The IUPAC name of 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid (CID 151546395) is 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid is C=C(C)C(=O)C(CCCCCCCC)CC(C)S(=O)(=O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid?
The InChIKey is PZNZDMLTIDJSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-5-6-7-8-9-10-11-15(16(17)13(2)3)12-14(4)21(18,19)20/h14-15H,2,5-12H2,1,3-4H3,(H,18,19,20).
What are the key properties of 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid?
4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid has a molecular weight of 318.48 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyl)dodecane-2-sulfonic acid is sourced from PubChem (CID 151546395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).