1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid

C11H20O3S — CID 89080100

IUPAC1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid
SMILESC=CC(=C)OCCCC(CCC)S(=O)O
InChIInChI=1S/C11H20O3S/c1-4-7-11(15(12)13)8-6-9-14-10(3)5-2/h5,11H,2-4,6-9H2,1H3,(H,12,13)
InChIKeyLEACYMWEEBECOM-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.87
Rot. Bonds9

About 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid

1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid (PubChem CID 89080100) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid
PubChem CID89080100
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid
SMILESC=CC(=C)OCCCC(CCC)S(=O)O
InChIInChI=1S/C11H20O3S/c1-4-7-11(15(12)13)8-6-9-14-10(3)5-2/h5,11H,2-4,6-9H2,1H3,(H,12,13)
InChIKeyLEACYMWEEBECOM-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-buta-1,3-dien-2-yloxydocosane
CID 166669930
decane-4-sulfinic acid
CID 57421684
6-(2-methylprop-2-enoyloxy)hexane-3-sulfinic acid
CID 91016223
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
1-hydroperoxyheptadecane-9-sulfinic acid
CID 129212318
tridecane-6,8-disulfinic acid
CID 57035995
6-methylnonyl prop-2-enoate
CID 21298968
4-methylhexyl prop-2-enoate
CID 58980362
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
4-hydroxyoctyl prop-2-enoate
CID 142754995
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
[5-(prop-2-enoyloxymethyl)-4-propylheptyl] 2-methylprop-2-enoate
CID 57254478

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid?
The IUPAC name of 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid (CID 89080100) is 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid?
The canonical SMILES for 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid is C=CC(=C)OCCCC(CCC)S(=O)O.
What is the InChIKey of 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid?
The InChIKey is LEACYMWEEBECOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-4-7-11(15(12)13)8-6-9-14-10(3)5-2/h5,11H,2-4,6-9H2,1H3,(H,12,13).
What are the key properties of 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid?
1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid has a molecular weight of 232.34 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid is sourced from PubChem (CID 89080100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).