5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid

C13H20O6 — CID 87746717

IUPAC5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
SMILESC=C(C)C(=O)OCCC(CCCC(=O)O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-9(2)12(16)19-8-7-10(13(17)18-3)5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyVRERNXCOMWZAAK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds9

About 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid

5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid (PubChem CID 87746717) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
PubChem CID87746717
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
SMILESC=C(C)C(=O)OCCC(CCCC(=O)O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-9(2)12(16)19-8-7-10(13(17)18-3)5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyVRERNXCOMWZAAK-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
5-methoxycarbonylheptanoic acid
CID 174416227
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate
CID 59087626
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
[4-amino-3-(chloromethyl)-4-oxobutyl] 2-methylprop-2-enoate
CID 86736886

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid?
The IUPAC name of 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid (CID 87746717) is 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid.
What is the SMILES notation for 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid?
The canonical SMILES for 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid is C=C(C)C(=O)OCCC(CCCC(=O)O)C(=O)OC.
What is the InChIKey of 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid?
The InChIKey is VRERNXCOMWZAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(2)12(16)19-8-7-10(13(17)18-3)5-4-6-11(14)15/h10H,1,4-8H2,2-3H3,(H,14,15).
What are the key properties of 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid?
5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid is sourced from PubChem (CID 87746717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).