4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid

C14H24O3S — CID 88645264

IUPAC4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCC1(S(=O)(=O)O)C=CC(C)=CC1(C)C
InChIInChI=1S/C14H24O3S/c1-5-6-7-9-14(18(15,16)17)10-8-12(2)11-13(14,3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,16,17)
InChIKeyQUXPNDPUMMWYIX-UHFFFAOYSA-N
MW272.41 g/mol
LogP3.74
Rot. Bonds5

About 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid

4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88645264) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88645264
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCC1(S(=O)(=O)O)C=CC(C)=CC1(C)C
InChIInChI=1S/C14H24O3S/c1-5-6-7-9-14(18(15,16)17)10-8-12(2)11-13(14,3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,16,17)
InChIKeyQUXPNDPUMMWYIX-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid (CID 88645264) is 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCC1(S(=O)(=O)O)C=CC(C)=CC1(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is QUXPNDPUMMWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-5-6-7-9-14(18(15,16)17)10-8-12(2)11-13(14,3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,16,17).
What are the key properties of 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid?
4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 272.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88645264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).