2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate

C21H42O4S — CID 118057476

IUPAC2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOCCOS(C)(=O)=O
InChIInChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25-26(2,22)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyJWQPDDBWFXXVHC-KHPPLWFESA-N
MW390.63 g/mol
LogP6.02
Rot. Bonds20

About 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate

2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate (PubChem CID 118057476) has the molecular formula C21H42O4S and a molecular weight of 390.63 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
PubChem CID118057476
Molecular FormulaC21H42O4S
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Name2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOCCOS(C)(=O)=O
InChIInChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25-26(2,22)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyJWQPDDBWFXXVHC-KHPPLWFESA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
dec-4-enyl methanesulfonate
CID 123139134
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
(Z)-1-butoxyheptadec-8-ene
CID 87205101
1-undec-4-enoxyundec-4-ene
CID 91358832
2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethanol
CID 85060270
2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139597376
2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 170920421
(Z)-1-[2-(2-fluoroethoxy)ethoxy]octadec-9-ene
CID 24749144

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate?
The IUPAC name of 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate (CID 118057476) is 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate is CCCCCCCC/C=C\CCCCCCCCOCCOS(C)(=O)=O.
What is the InChIKey of 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate?
The InChIKey is JWQPDDBWFXXVHC-KHPPLWFESA-N. The full InChI is InChI=1S/C21H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25-26(2,22)23/h10-11H,3-9,12-21H2,1-2H3/b11-10-.
What are the key properties of 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate?
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate has a molecular weight of 390.63 g/mol, XLogP of 6.02, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate is sourced from PubChem (CID 118057476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).