(3-decoxy-2-hydroxypropyl) prop-2-enoate

C16H30O4 — CID 71371800

IUPAC(3-decoxy-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCCCCCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-6-7-8-9-10-11-12-19-13-15(17)14-20-16(18)4-2/h4,15,17H,2-3,5-14H2,1H3
InChIKeyPJOGHLRNUNXDSG-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.23
Rot. Bonds14

About (3-decoxy-2-hydroxypropyl) prop-2-enoate

(3-decoxy-2-hydroxypropyl) prop-2-enoate (PubChem CID 71371800) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (3-decoxy-2-hydroxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-decoxy-2-hydroxypropyl) prop-2-enoate
PubChem CID71371800
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(3-decoxy-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)COCCCCCCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-6-7-8-9-10-11-12-19-13-15(17)14-20-16(18)4-2/h4,15,17H,2-3,5-14H2,1H3
InChIKeyPJOGHLRNUNXDSG-UHFFFAOYSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-decoxy-2-hydroxypropyl) prop-2-enoate?
The IUPAC name of (3-decoxy-2-hydroxypropyl) prop-2-enoate (CID 71371800) is (3-decoxy-2-hydroxypropyl) prop-2-enoate.
What is the SMILES notation for (3-decoxy-2-hydroxypropyl) prop-2-enoate?
The canonical SMILES for (3-decoxy-2-hydroxypropyl) prop-2-enoate is C=CC(=O)OCC(O)COCCCCCCCCCC.
What is the InChIKey of (3-decoxy-2-hydroxypropyl) prop-2-enoate?
The InChIKey is PJOGHLRNUNXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-5-6-7-8-9-10-11-12-19-13-15(17)14-20-16(18)4-2/h4,15,17H,2-3,5-14H2,1H3.
What are the key properties of (3-decoxy-2-hydroxypropyl) prop-2-enoate?
(3-decoxy-2-hydroxypropyl) prop-2-enoate has a molecular weight of 286.41 g/mol, XLogP of 3.23, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-2-hydroxypropyl) prop-2-enoate is sourced from PubChem (CID 71371800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).