[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate

C34H64O5S — CID 146462938

IUPAC[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC1OCCO1)CCOS(C)(=O)=O
InChIInChI=1S/C34H64O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-33(29-30-39-40(2,35)36)27-24-21-18-19-22-25-28-34-37-31-32-38-34/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3/b8-7-,11-10-
InChIKeyALLVSNGDGCDDTL-NQLNTKRDSA-N
MW584.95 g/mol
LogP10.06
Rot. Bonds29

About [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate

[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate (PubChem CID 146462938) has the molecular formula C34H64O5S and a molecular weight of 584.95 g/mol. Its IUPAC name is [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate.

Molecular Properties

Compound Name[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate
PubChem CID146462938
Molecular FormulaC34H64O5S
Molecular Weight584.95 g/mol
Exact Mass584.45
IUPAC Name[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC1OCCO1)CCOS(C)(=O)=O
InChIInChI=1S/C34H64O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-33(29-30-39-40(2,35)36)27-24-21-18-19-22-25-28-34-37-31-32-38-34/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3/b8-7-,11-10-
InChIKeyALLVSNGDGCDDTL-NQLNTKRDSA-N
XLogP10.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 510.06
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate with MolForge

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Related Compounds

3-heptylhexadecyl methanesulfonate
CID 20578420
2-(3-heptadec-8-enoxypropyl)-1,3-dioxolane
CID 54311506
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
CID 121330829
19-propyltritriaconta-6,9,24-triene
CID 54372361
dec-4-enyl methanesulfonate
CID 123139134
2-[(4Z,10Z,13Z,16Z)-nonadeca-4,10,13,16-tetraenyl]-1,3-dioxolane
CID 46243153
[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317572
2-(2-octyldecyl)-1,3-dioxolane
CID 68995066
nonadeca-7,10,13-trien-2-ol
CID 54048695
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476

Frequently Asked Questions

What is the IUPAC name of [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate?
The IUPAC name of [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate (CID 146462938) is [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate.
What is the SMILES notation for [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate?
The canonical SMILES for [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC1OCCO1)CCOS(C)(=O)=O.
What is the InChIKey of [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate?
The InChIKey is ALLVSNGDGCDDTL-NQLNTKRDSA-N. The full InChI is InChI=1S/C34H64O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-33(29-30-39-40(2,35)36)27-24-21-18-19-22-25-28-34-37-31-32-38-34/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3/b8-7-,11-10-.
What are the key properties of [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate?
[(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate has a molecular weight of 584.95 g/mol, XLogP of 10.06, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z,16Z)-3-[8-(1,3-dioxolan-2-yl)octyl]docosa-13,16-dienyl] methanesulfonate is sourced from PubChem (CID 146462938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).