2-pent-4-enoxy-2-sulfobutanedioic acid

C9H14O8S — CID 87520971

IUPAC2-pent-4-enoxy-2-sulfobutanedioic acid
SMILESC=CCCCOC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14O8S/c1-2-3-4-5-17-9(8(12)13,6-7(10)11)18(14,15)16/h2H,1,3-6H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyLVAOGEBJFSIGMH-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.11
Rot. Bonds9

About 2-pent-4-enoxy-2-sulfobutanedioic acid

2-pent-4-enoxy-2-sulfobutanedioic acid (PubChem CID 87520971) has the molecular formula C9H14O8S and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-pent-4-enoxy-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-pent-4-enoxy-2-sulfobutanedioic acid
PubChem CID87520971
Molecular FormulaC9H14O8S
Molecular Weight282.27 g/mol
Exact Mass282.04
IUPAC Name2-pent-4-enoxy-2-sulfobutanedioic acid
SMILESC=CCCCOC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H14O8S/c1-2-3-4-5-17-9(8(12)13,6-7(10)11)18(14,15)16/h2H,1,3-6H2,(H,10,11)(H,12,13)(H,14,15,16)
InChIKeyLVAOGEBJFSIGMH-UHFFFAOYSA-N
XLogP0.11
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
CID 101478703
2-methoxy-2-sulfobutanedioic acid
CID 21450062
2-methyl-1-pent-4-enoxypropane-2-sulfonic acid
CID 150096094
3-pent-4-enoxypropanoic acid
CID 10034873
azane;2-prop-2-enyl-2-sulfobutanedioic acid
CID 173127271
CID 173193298
CID 173193298
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid
CID 87866070
hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160915559
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
magnesium;2,2-disulfobutanedioic acid;hydride
CID 175074365
2,3-dimethyl-3-pent-4-enoxybutan-2-ol
CID 175216620

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enoxy-2-sulfobutanedioic acid?
The IUPAC name of 2-pent-4-enoxy-2-sulfobutanedioic acid (CID 87520971) is 2-pent-4-enoxy-2-sulfobutanedioic acid.
What is the SMILES notation for 2-pent-4-enoxy-2-sulfobutanedioic acid?
The canonical SMILES for 2-pent-4-enoxy-2-sulfobutanedioic acid is C=CCCCOC(CC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-pent-4-enoxy-2-sulfobutanedioic acid?
The InChIKey is LVAOGEBJFSIGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8S/c1-2-3-4-5-17-9(8(12)13,6-7(10)11)18(14,15)16/h2H,1,3-6H2,(H,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-pent-4-enoxy-2-sulfobutanedioic acid?
2-pent-4-enoxy-2-sulfobutanedioic acid has a molecular weight of 282.27 g/mol, XLogP of 0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enoxy-2-sulfobutanedioic acid is sourced from PubChem (CID 87520971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).