(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate

C16H28O4 — CID 174642972

IUPAC(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)CCCCCCCCC)C(C)O
InChIInChI=1S/C16H28O4/c1-4-6-7-8-9-10-11-12-14(18)16(13(3)17)20-15(19)5-2/h5,13,16-17H,2,4,6-12H2,1,3H3
InChIKeyOYAOQNNGVXOJAN-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.17
Rot. Bonds12

About (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate

(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate (PubChem CID 174642972) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate
PubChem CID174642972
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(=O)CCCCCCCCC)C(C)O
InChIInChI=1S/C16H28O4/c1-4-6-7-8-9-10-11-12-14(18)16(13(3)17)20-15(19)5-2/h5,13,16-17H,2,4,6-12H2,1,3H3
InChIKeyOYAOQNNGVXOJAN-UHFFFAOYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.17
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 (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate?
The IUPAC name of (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate (CID 174642972) is (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate is C=CC(=O)OC(C(=O)CCCCCCCCC)C(C)O.
What is the InChIKey of (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate?
The InChIKey is OYAOQNNGVXOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-7-8-9-10-11-12-14(18)16(13(3)17)20-15(19)5-2/h5,13,16-17H,2,4,6-12H2,1,3H3.
What are the key properties of (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate?
(2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-oxotridecan-3-yl) prop-2-enoate is sourced from PubChem (CID 174642972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).