1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one

C22H40O2S2 — CID 127049682

IUPAC1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one
SMILESCCCCCC/C=C/C(=O)CCSSCCC(=O)CCCCCCCC
InChIInChI=1S/C22H40O2S2/c1-3-5-7-9-11-13-15-21(23)17-19-25-26-20-18-22(24)16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-20H2,1-2H3/b15-13+
InChIKeyPAQUAWJFPLKSOW-FYWRMAATSA-N
MW400.69 g/mol
LogP7.56
Rot. Bonds20

About 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one

1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one (PubChem CID 127049682) has the molecular formula C22H40O2S2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one.

Molecular Properties

Compound Name1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one
PubChem CID127049682
Molecular FormulaC22H40O2S2
Molecular Weight400.69 g/mol
Exact Mass400.25
IUPAC Name1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one
SMILESCCCCCC/C=C/C(=O)CCSSCCC(=O)CCCCCCCC
InChIInChI=1S/C22H40O2S2/c1-3-5-7-9-11-13-15-21(23)17-19-25-26-20-18-22(24)16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-20H2,1-2H3/b15-13+
InChIKeyPAQUAWJFPLKSOW-FYWRMAATSA-N
XLogP7.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one?
The IUPAC name of 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one (CID 127049682) is 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one.
What is the SMILES notation for 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one?
The canonical SMILES for 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one is CCCCCC/C=C/C(=O)CCSSCCC(=O)CCCCCCCC.
What is the InChIKey of 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one?
The InChIKey is PAQUAWJFPLKSOW-FYWRMAATSA-N. The full InChI is InChI=1S/C22H40O2S2/c1-3-5-7-9-11-13-15-21(23)17-19-25-26-20-18-22(24)16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-20H2,1-2H3/b15-13+.
What are the key properties of 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one?
1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one has a molecular weight of 400.69 g/mol, XLogP of 7.56, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undecan-3-one is sourced from PubChem (CID 127049682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).