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

C22H38O2S2 — CID 127049681

IUPAC(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
SMILESCCCCCC/C=C/C(=O)CCSSCCC(=O)/C=C/CCCCCC
InChIInChI=1S/C22H38O2S2/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/h13-16H,3-12,17-20H2,1-2H3/b15-13+,16-14+
InChIKeyBAICCVKLINUDGQ-WXUKJITCSA-N
MW398.68 g/mol
LogP7.34
Rot. Bonds19

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

(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one (PubChem CID 127049681) has the molecular formula C22H38O2S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
PubChem CID127049681
Molecular FormulaC22H38O2S2
Molecular Weight398.68 g/mol
Exact Mass398.23
IUPAC Name(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
SMILESCCCCCC/C=C/C(=O)CCSSCCC(=O)/C=C/CCCCCC
InChIInChI=1S/C22H38O2S2/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/h13-16H,3-12,17-20H2,1-2H3/b15-13+,16-14+
InChIKeyBAICCVKLINUDGQ-WXUKJITCSA-N
XLogP7.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.34
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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Related Compounds

(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
hexadecanoic acid;non-3-en-2-one
CID 161074659
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
4-oxohenicosa-5,12,15-trienal
CID 91135390
non-3-en-2-one;octadec-9-enoic acid
CID 162178060
(E)-6-oxopentadec-4-enal
CID 10988341
nonadeca-2,12-dien-4-one
CID 151605854
undec-2-enoic acid
CID 519180
non-2-enoyl fluoride
CID 85320706

Frequently Asked Questions

What is the IUPAC name of (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one?
The IUPAC name of (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one (CID 127049681) is (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one.
What is the SMILES notation for (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one?
The canonical SMILES for (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one is CCCCCC/C=C/C(=O)CCSSCCC(=O)/C=C/CCCCCC.
What is the InChIKey of (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one?
The InChIKey is BAICCVKLINUDGQ-WXUKJITCSA-N. The full InChI is InChI=1S/C22H38O2S2/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/h13-16H,3-12,17-20H2,1-2H3/b15-13+,16-14+.
What are the key properties of (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one?
(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one has a molecular weight of 398.68 g/mol, XLogP of 7.34, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one is sourced from PubChem (CID 127049681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).