2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate

C19H34O6S — CID 142166664

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC/C=C\CCS(O)(CC)OCC
InChIInChI=1S/C19H34O6S/c1-5-25-26(22,6-2)16-12-10-8-7-9-11-13-18(20)23-14-15-24-19(21)17(3)4/h8,10,22H,3,5-7,9,11-16H2,1-2,4H3/b10-8-
InChIKeyYAIBVAWYVRTEKO-NTMALXAHSA-N
MW390.54 g/mol
LogP4.40
Rot. Bonds15

About 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate

2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate (PubChem CID 142166664) has the molecular formula C19H34O6S and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate
PubChem CID142166664
Molecular FormulaC19H34O6S
Molecular Weight390.54 g/mol
Exact Mass390.21
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC/C=C\CCS(O)(CC)OCC
InChIInChI=1S/C19H34O6S/c1-5-25-26(22,6-2)16-12-10-8-7-9-11-13-18(20)23-14-15-24-19(21)17(3)4/h8,10,22H,3,5-7,9,11-16H2,1-2,4H3/b10-8-
InChIKeyYAIBVAWYVRTEKO-NTMALXAHSA-N
XLogP4.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
bis(2-methoxyethyl) octadec-9-enedioate
CID 123139794
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
6-chlorohex-4-enyl 2-methylprop-2-enoate
CID 175125231
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate (CID 142166664) is 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate is C=C(C)C(=O)OCCOC(=O)CCCC/C=C\CCS(O)(CC)OCC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate?
The InChIKey is YAIBVAWYVRTEKO-NTMALXAHSA-N. The full InChI is InChI=1S/C19H34O6S/c1-5-25-26(22,6-2)16-12-10-8-7-9-11-13-18(20)23-14-15-24-19(21)17(3)4/h8,10,22H,3,5-7,9,11-16H2,1-2,4H3/b10-8-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate has a molecular weight of 390.54 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (Z)-9-(ethoxy-ethyl-hydroxy-λ4-sulfanyl)non-6-enoate is sourced from PubChem (CID 142166664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).