6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate

C20H38O2S2 — CID 176740520

IUPAC6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
SMILESCC/C=C\CCCSSCCCCCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C20H38O2S2/c1-5-6-7-9-12-17-23-24-18-13-10-8-11-16-22-19(21)14-15-20(2,3)4/h6-7H,5,8-18H2,1-4H3/b7-6-
InChIKeyOXTPRSSLAZMXBX-SREVYHEPSA-N
MW374.66 g/mol
LogP7.04
Rot. Bonds15

About 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate

6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate (PubChem CID 176740520) has the molecular formula C20H38O2S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
PubChem CID176740520
Molecular FormulaC20H38O2S2
Molecular Weight374.66 g/mol
Exact Mass374.23
IUPAC Name6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
SMILESCC/C=C\CCCSSCCCCCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C20H38O2S2/c1-5-6-7-9-12-17-23-24-18-13-10-8-11-16-22-19(21)14-15-20(2,3)4/h6-7H,5,8-18H2,1-4H3/b7-6-
InChIKeyOXTPRSSLAZMXBX-SREVYHEPSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.04
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate with MolForge

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Related Compounds

2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
octadecyl 4,4-dimethylpentanoate
CID 174604601
[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 176792145
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
dihexadecyl oct-4-enedioate
CID 173208049
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 171117684
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate?
The IUPAC name of 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate (CID 176740520) is 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate.
What is the SMILES notation for 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate?
The canonical SMILES for 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate is CC/C=C\CCCSSCCCCCCOC(=O)CCC(C)(C)C.
What is the InChIKey of 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate?
The InChIKey is OXTPRSSLAZMXBX-SREVYHEPSA-N. The full InChI is InChI=1S/C20H38O2S2/c1-5-6-7-9-12-17-23-24-18-13-10-8-11-16-22-19(21)14-15-20(2,3)4/h6-7H,5,8-18H2,1-4H3/b7-6-.
What are the key properties of 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate?
6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate has a molecular weight of 374.66 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate is sourced from PubChem (CID 176740520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).