2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate

C17H24O6 — CID 57055334

IUPAC2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C(C)CCCC(O)OC(=O)C(=C)C
InChIInChI=1S/C17H24O6/c1-10(2)15(19)22-14(18)9-7-8-12(5)13(6)17(21)23-16(20)11(3)4/h12,14,18H,1,3,6-9H2,2,4-5H3
InChIKeyQYAOMBFAGMGQBH-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.43
Rot. Bonds9

About 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate

2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate (PubChem CID 57055334) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate
PubChem CID57055334
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C(C)CCCC(O)OC(=O)C(=C)C
InChIInChI=1S/C17H24O6/c1-10(2)15(19)22-14(18)9-7-8-12(5)13(6)17(21)23-16(20)11(3)4/h12,14,18H,1,3,6-9H2,2,4-5H3
InChIKeyQYAOMBFAGMGQBH-UHFFFAOYSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
CID 11129378
4-Ethyl-2-methylideneoctanoic acid;methyl 2-methylprop-2-enoate
CID 168341
3-Ethenylhexanoic acid;1-hydroxyethyl 2-methylprop-2-enoate;trifluoromethyl prop-2-enoate
CID 174508223
1-Hydroxyethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylidene-3-(2-methylpropyl)heptanoate
CID 175112052
ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
CID 10633919
ethyl 2-methylidene-4-[(3R,5S)-5-propoxyoxolan-3-yl]butanoate
CID 10634833
Octadecyl 9,9-dihydroxy-2-methylidenenonanoate
CID 22472313
2-Methylidene-7-(2-methylprop-2-enoyloxy)-3-[4-(2-methylprop-2-enoyloxy)butyl]heptanoic acid
CID 53868242
4-(3-Ethoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylideneheptanedioic acid
CID 53921730
2-(3-Ethoxycarbonylbut-3-enyl)butanedioic acid
CID 53984086
Prop-2-enoyl 8-hydroxy-2-methylidene-8-prop-2-enoyloxyoctanoate
CID 54225715
1-Hydroxyethyl 2-methylideneoctanoate
CID 87163204

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate?
The IUPAC name of 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate (CID 57055334) is 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate.
What is the SMILES notation for 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate?
The canonical SMILES for 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate is C=C(C)C(=O)OC(=O)C(=C)C(C)CCCC(O)OC(=O)C(=C)C.
What is the InChIKey of 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate?
The InChIKey is QYAOMBFAGMGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-10(2)15(19)22-14(18)9-7-8-12(5)13(6)17(21)23-16(20)11(3)4/h12,14,18H,1,3,6-9H2,2,4-5H3.
What are the key properties of 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate?
2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate has a molecular weight of 324.37 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate is sourced from PubChem (CID 57055334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).