butoxysulfonyl (Z)-octadec-9-enoate

C22H42O5S — CID 87356961

IUPACbutoxysulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)OCCCC
InChIInChI=1S/C22H42O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)27-28(24,25)26-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChIKeyAXMHJWNVDDZZTN-SEYXRHQNSA-N
MW418.64 g/mol
LogP6.63
Rot. Bonds20

About butoxysulfonyl (Z)-octadec-9-enoate

butoxysulfonyl (Z)-octadec-9-enoate (PubChem CID 87356961) has the molecular formula C22H42O5S and a molecular weight of 418.64 g/mol. Its IUPAC name is butoxysulfonyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namebutoxysulfonyl (Z)-octadec-9-enoate
PubChem CID87356961
Molecular FormulaC22H42O5S
Molecular Weight418.64 g/mol
Exact Mass418.28
IUPAC Namebutoxysulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)OCCCC
InChIInChI=1S/C22H42O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)27-28(24,25)26-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChIKeyAXMHJWNVDDZZTN-SEYXRHQNSA-N
XLogP6.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;hexadecoxysulfonyl octadec-9-enoate
CID 173441359
sodium hexadec-9-enoyl sulfate
CID 173151539
butyl tetradec-6-enoate
CID 123290881
butyl (Z)-docos-13-enoate
CID 6436513
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
CID 175577720
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
azane;butyl (Z)-octadec-9-enoate;hydrate
CID 175090208

Frequently Asked Questions

What is the IUPAC name of butoxysulfonyl (Z)-octadec-9-enoate?
The IUPAC name of butoxysulfonyl (Z)-octadec-9-enoate (CID 87356961) is butoxysulfonyl (Z)-octadec-9-enoate.
What is the SMILES notation for butoxysulfonyl (Z)-octadec-9-enoate?
The canonical SMILES for butoxysulfonyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)OCCCC.
What is the InChIKey of butoxysulfonyl (Z)-octadec-9-enoate?
The InChIKey is AXMHJWNVDDZZTN-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H42O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)27-28(24,25)26-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-.
What are the key properties of butoxysulfonyl (Z)-octadec-9-enoate?
butoxysulfonyl (Z)-octadec-9-enoate has a molecular weight of 418.64 g/mol, XLogP of 6.63, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butoxysulfonyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87356961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).