4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid

C18H30O3S — CID 18517309

IUPAC4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CCCCCCCCCCC1(S(=O)(=O)O)C=CC(C)=CC1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-14-18(22(19,20)21)15-12-17(2)13-16-18/h3,12-13,15H,1,4-11,14,16H2,2H3,(H,19,20,21)
InChIKeyQLMRAQGCRBZPMR-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.22
Rot. Bonds11

About 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid

4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 18517309) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID18517309
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CCCCCCCCCCC1(S(=O)(=O)O)C=CC(C)=CC1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-14-18(22(19,20)21)15-12-17(2)13-16-18/h3,12-13,15H,1,4-11,14,16H2,2H3,(H,19,20,21)
InChIKeyQLMRAQGCRBZPMR-UHFFFAOYSA-N
XLogP5.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid (CID 18517309) is 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid is C=CCCCCCCCCCC1(S(=O)(=O)O)C=CC(C)=CC1.
What is the InChIKey of 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is QLMRAQGCRBZPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-14-18(22(19,20)21)15-12-17(2)13-16-18/h3,12-13,15H,1,4-11,14,16H2,2H3,(H,19,20,21).
What are the key properties of 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid?
4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-undec-10-enylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 18517309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).