prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate

C15H20O7 — CID 70230107

IUPACprop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
SMILESC=CCOC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H20O7/c1-4-9-20-11(17)8-6-5-7-10(16)12-13(18)21-15(2,3)22-14(12)19/h4,16H,1,5-9H2,2-3H3
InChIKeyAUZNKXCVOQPHGX-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.92
Rot. Bonds7

About prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate

prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate (PubChem CID 70230107) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
PubChem CID70230107
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameprop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
SMILESC=CCOC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H20O7/c1-4-9-20-11(17)8-6-5-7-10(16)12-13(18)21-15(2,3)22-14(12)19/h4,16H,1,5-9H2,2-3H3
InChIKeyAUZNKXCVOQPHGX-UHFFFAOYSA-N
XLogP1.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The IUPAC name of prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate (CID 70230107) is prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate.
What is the SMILES notation for prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The canonical SMILES for prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate is C=CCOC(=O)CCCCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
The InChIKey is AUZNKXCVOQPHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-4-9-20-11(17)8-6-5-7-10(16)12-13(18)21-15(2,3)22-14(12)19/h4,16H,1,5-9H2,2-3H3.
What are the key properties of prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate?
prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate has a molecular weight of 312.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate is sourced from PubChem (CID 70230107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).