3-butyldec-7-ene-2-sulfonic acid

C14H28O3S — CID 173007982

IUPAC3-butyldec-7-ene-2-sulfonic acid
SMILESCCC=CCCCC(CCCC)C(C)S(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-4-6-8-9-10-12-14(11-7-5-2)13(3)18(15,16)17/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,15,16,17)
InChIKeyGPJNXYIYQCZUDO-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.21
Rot. Bonds10

About 3-butyldec-7-ene-2-sulfonic acid

3-butyldec-7-ene-2-sulfonic acid (PubChem CID 173007982) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-butyldec-7-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-butyldec-7-ene-2-sulfonic acid
PubChem CID173007982
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name3-butyldec-7-ene-2-sulfonic acid
SMILESCCC=CCCCC(CCCC)C(C)S(=O)(=O)O
InChIInChI=1S/C14H28O3S/c1-4-6-8-9-10-12-14(11-7-5-2)13(3)18(15,16)17/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,15,16,17)
InChIKeyGPJNXYIYQCZUDO-UHFFFAOYSA-N
XLogP4.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.21
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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Related Compounds

3-butyldec-7-ene-1-sulfonic acid
CID 87105090
3-tert-butylheptane-2-sulfonic acid
CID 142743562
(E,2S)-non-6-en-2-ol
CID 12835465
(Z)-non-6-en-2-ol
CID 12835464
(E)-5-propan-2-yltetracos-11-ene
CID 173194520
8-methylnon-3-ene
CID 54424784
nonane-5-sulfonic acid
CID 22325204
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008
dec-7-ene-2,3-diol
CID 142773808
(E)-non-3-ene
CID 5364445
(3E,8E,15E,20E)-12-propan-2-yltricosa-3,8,15,20-tetraene
CID 177270175
8-methyldec-3-ene
CID 54115614

Frequently Asked Questions

What is the IUPAC name of 3-butyldec-7-ene-2-sulfonic acid?
The IUPAC name of 3-butyldec-7-ene-2-sulfonic acid (CID 173007982) is 3-butyldec-7-ene-2-sulfonic acid.
What is the SMILES notation for 3-butyldec-7-ene-2-sulfonic acid?
The canonical SMILES for 3-butyldec-7-ene-2-sulfonic acid is CCC=CCCCC(CCCC)C(C)S(=O)(=O)O.
What is the InChIKey of 3-butyldec-7-ene-2-sulfonic acid?
The InChIKey is GPJNXYIYQCZUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-4-6-8-9-10-12-14(11-7-5-2)13(3)18(15,16)17/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,15,16,17).
What are the key properties of 3-butyldec-7-ene-2-sulfonic acid?
3-butyldec-7-ene-2-sulfonic acid has a molecular weight of 276.44 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyldec-7-ene-2-sulfonic acid is sourced from PubChem (CID 173007982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).