5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid

C14H24O4S — CID 57032207

IUPAC5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid
SMILESCCCCSCC(C)C(=O)OCCC=C(C)C(=O)O
InChIInChI=1S/C14H24O4S/c1-4-5-9-19-10-12(3)14(17)18-8-6-7-11(2)13(15)16/h7,12H,4-6,8-10H2,1-3H3,(H,15,16)
InChIKeyQDXKUTZMJAEZGW-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.12
Rot. Bonds10

About 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid

5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid (PubChem CID 57032207) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid
PubChem CID57032207
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid
SMILESCCCCSCC(C)C(=O)OCCC=C(C)C(=O)O
InChIInChI=1S/C14H24O4S/c1-4-5-9-19-10-12(3)14(17)18-8-6-7-11(2)13(15)16/h7,12H,4-6,8-10H2,1-3H3,(H,15,16)
InChIKeyQDXKUTZMJAEZGW-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid?
The IUPAC name of 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid (CID 57032207) is 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid?
The canonical SMILES for 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid is CCCCSCC(C)C(=O)OCCC=C(C)C(=O)O.
What is the InChIKey of 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid?
The InChIKey is QDXKUTZMJAEZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-4-5-9-19-10-12(3)14(17)18-8-6-7-11(2)13(15)16/h7,12H,4-6,8-10H2,1-3H3,(H,15,16).
What are the key properties of 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid?
5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid has a molecular weight of 288.41 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid is sourced from PubChem (CID 57032207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).