prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate

C15H20O6 — CID 54225715

IUPACprop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate
SMILESC=CC(=O)OC(=O)C(=C)CCCCCC(O)OC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(16)20-14(18)10-8-6-7-9-11(3)15(19)21-13(17)5-2/h4-5,14,18H,1-3,6-10H2
InChIKeyQFSGDPUHSROEIT-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.80
Rot. Bonds10

About prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate

prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate (PubChem CID 54225715) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate.

Molecular Properties

Compound Nameprop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate
PubChem CID54225715
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameprop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate
SMILESC=CC(=O)OC(=O)C(=C)CCCCCC(O)OC(=O)C=C
InChIInChI=1S/C15H20O6/c1-4-12(16)20-14(18)10-8-6-7-9-11(3)15(19)21-13(17)5-2/h4-5,14,18H,1-3,6-10H2
InChIKeyQFSGDPUHSROEIT-UHFFFAOYSA-N
XLogP1.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-(2-hydroxy-5-oxo-2H-furan-3-yl)undecanoic acid
CID 19991612
8,8-Dihydroxy-2-methylideneoctanoic acid;oxepan-2-one
CID 22414108
Octadecyl 9,9-dihydroxy-2-methylidenenonanoate
CID 22472313
6-(7-Hydroxy-2-methylideneheptanoyl)oxy-2-methylidenehexanoic acid
CID 53961129
1-Prop-2-enoyloxybutyl 6-hydroxy-2-methylidenehexanoate
CID 54355105
7-(8-Hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid
CID 54473832
1,2,2,2-Tetrahydroxyethyl 2-methylidenetetradecanoate
CID 57025259
2-Methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate
CID 57055334
9-(2-hydroxy-5-oxo-2H-furan-4-yl)nonyl acetate
CID 67859947
Methyl 10-hydroxy-2-methylidenedecanoate
CID 86185620
Dodecyl prop-2-enoate;2-methylidenetetradecanoic acid
CID 87060135
Prop-2-enoxymethyl 2-methylideneoctanoate
CID 87094947

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate?
The IUPAC name of prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate (CID 54225715) is prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate.
What is the SMILES notation for prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate?
The canonical SMILES for prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate is C=CC(=O)OC(=O)C(=C)CCCCCC(O)OC(=O)C=C.
What is the InChIKey of prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate?
The InChIKey is QFSGDPUHSROEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-12(16)20-14(18)10-8-6-7-9-11(3)15(19)21-13(17)5-2/h4-5,14,18H,1-3,6-10H2.
What are the key properties of prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate?
prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate has a molecular weight of 296.32 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate is sourced from PubChem (CID 54225715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).