ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate

C15H26O5S — CID 176591741

IUPACethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCCC(=O)OCCC(O)CC)C(=O)OCC
InChIInChI=1S/C15H26O5S/c1-4-13(16)8-9-20-14(17)7-6-10-21-11-12(3)15(18)19-5-2/h13,16H,3-11H2,1-2H3
InChIKeyNQYMOTORQVLRMM-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.32
Rot. Bonds12

About ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate

ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate (PubChem CID 176591741) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate
PubChem CID176591741
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Nameethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCCC(=O)OCCC(O)CC)C(=O)OCC
InChIInChI=1S/C15H26O5S/c1-4-13(16)8-9-20-14(17)7-6-10-21-11-12(3)15(18)19-5-2/h13,16H,3-11H2,1-2H3
InChIKeyNQYMOTORQVLRMM-UHFFFAOYSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate (CID 176591741) is ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate is C=C(CSCCCC(=O)OCCC(O)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate?
The InChIKey is NQYMOTORQVLRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S/c1-4-13(16)8-9-20-14(17)7-6-10-21-11-12(3)15(18)19-5-2/h13,16H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate?
ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate has a molecular weight of 318.44 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 176591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).