1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate

C22H32O4S — CID 155259679

IUPAC1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCSc1ccc(C)cc1
InChIInChI=1S/C22H32O4S/c1-4-5-6-7-8-9-14-25-21(23)17-19(3)22(24)26-15-16-27-20-12-10-18(2)11-13-20/h10-13H,3-9,14-17H2,1-2H3
InChIKeyVSGZEBTUVXSFTH-UHFFFAOYSA-N
MW392.56 g/mol
LogP5.48
Rot. Bonds14

About 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate

1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate (PubChem CID 155259679) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate
PubChem CID155259679
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCC)C(=O)OCCSc1ccc(C)cc1
InChIInChI=1S/C22H32O4S/c1-4-5-6-7-8-9-14-25-21(23)17-19(3)22(24)26-15-16-27-20-12-10-18(2)11-13-20/h10-13H,3-9,14-17H2,1-2H3
InChIKeyVSGZEBTUVXSFTH-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
dibutyl 2-methylidenebutanedioate;diethyl decanedioate
CID 158717623
1-O-[(2-methylphenyl)sulfonylmethyl] 4-O-octyl 2-methylidenebutanedioate
CID 175196238
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate (CID 155259679) is 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCC)C(=O)OCCSc1ccc(C)cc1.
What is the InChIKey of 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate?
The InChIKey is VSGZEBTUVXSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4S/c1-4-5-6-7-8-9-14-25-21(23)17-19(3)22(24)26-15-16-27-20-12-10-18(2)11-13-20/h10-13H,3-9,14-17H2,1-2H3.
What are the key properties of 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate?
1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate has a molecular weight of 392.56 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate is sourced from PubChem (CID 155259679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).