[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate

C20H28O5S — CID 130312983

IUPAC[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate
SMILESC=CC(=O)OCC(COCCCS)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28O5S/c1-5-18(21)24-14-17(13-23-11-6-12-26)25-19(22)15-7-9-16(10-8-15)20(2,3)4/h5,7-10,17,26H,1,6,11-14H2,2-4H3
InChIKeyWJJYJTRQDUBOIR-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.58
Rot. Bonds10

About [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate

[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate (PubChem CID 130312983) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate
PubChem CID130312983
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate
SMILESC=CC(=O)OCC(COCCCS)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H28O5S/c1-5-18(21)24-14-17(13-23-11-6-12-26)25-19(22)15-7-9-16(10-8-15)20(2,3)4/h5,7-10,17,26H,1,6,11-14H2,2-4H3
InChIKeyWJJYJTRQDUBOIR-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
2-[2,3-bis(ethoxycarbonyloxy)propoxy]ethyl prop-2-enoate
CID 139834404
tridecyl 4-tert-butylbenzoate
CID 91724016
[1-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propan-2-yl] prop-2-enoate;[2-acetyloxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl] prop-2-enoate
CID 159523773

Frequently Asked Questions

What is the IUPAC name of [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate (CID 130312983) is [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate is C=CC(=O)OCC(COCCCS)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate?
The InChIKey is WJJYJTRQDUBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5S/c1-5-18(21)24-14-17(13-23-11-6-12-26)25-19(22)15-7-9-16(10-8-15)20(2,3)4/h5,7-10,17,26H,1,6,11-14H2,2-4H3.
What are the key properties of [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate?
[1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate has a molecular weight of 380.51 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-prop-2-enoyloxy-3-(3-sulfanylpropoxy)propan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 130312983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).