[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate

C19H26O5S — CID 58455685

IUPAC[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCSCC(C)c1ccccc1
InChIInChI=1S/C19H26O5S/c1-14(2)19(22)24-12-17(20)11-23-18(21)9-10-25-13-15(3)16-7-5-4-6-8-16/h4-8,15,17,20H,1,9-13H2,2-3H3
InChIKeyVTBMXPWKXIHSPQ-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.94
Rot. Bonds11

About [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 58455685) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID58455685
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCSCC(C)c1ccccc1
InChIInChI=1S/C19H26O5S/c1-14(2)19(22)24-12-17(20)11-23-18(21)9-10-25-13-15(3)16-7-5-4-6-8-16/h4-8,15,17,20H,1,9-13H2,2-3H3
InChIKeyVTBMXPWKXIHSPQ-UHFFFAOYSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.94
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'}

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Related Compounds

triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride
CID 172811755
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
[3-[3-[[3-(3-formyloxy-2-hydroxypropoxy)-3-oxopropyl]disulfanyl]propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139453971
[2-hydroxy-3-[3-(4-propan-2-yloxyphenyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118029470
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118031046
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate (CID 58455685) is [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCSCC(C)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is VTBMXPWKXIHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c1-14(2)19(22)24-12-17(20)11-23-18(21)9-10-25-13-15(3)16-7-5-4-6-8-16/h4-8,15,17,20H,1,9-13H2,2-3H3.
What are the key properties of [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 366.48 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58455685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).