1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid

C28H38O11 — CID 69040912

IUPAC1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(CC1(C(=O)O)CCCCC1C(=O)O)C1CC(=O)C2CCCCC2C(=O)O1
InChIInChI=1S/C24H32O9.C4H6O2/c1-13(2)21(28)33-19(12-24(23(30)31)10-6-5-9-16(24)20(26)27)18-11-17(25)14-7-3-4-8-15(14)22(29)32-18;1-3(2)4(5)6/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31);1H2,2H3,(H,5,6)
InChIKeyQTKNHIFACUBDBM-UHFFFAOYSA-N
MW550.60 g/mol
LogP3.55
Rot. Bonds8

About 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid

1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid (PubChem CID 69040912) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid
PubChem CID69040912
Molecular FormulaC28H38O11
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(CC1(C(=O)O)CCCCC1C(=O)O)C1CC(=O)C2CCCCC2C(=O)O1
InChIInChI=1S/C24H32O9.C4H6O2/c1-13(2)21(28)33-19(12-24(23(30)31)10-6-5-9-16(24)20(26)27)18-11-17(25)14-7-3-4-8-15(14)22(29)32-18;1-3(2)4(5)6/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31);1H2,2H3,(H,5,6)
InChIKeyQTKNHIFACUBDBM-UHFFFAOYSA-N
XLogP3.55
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid with MolForge

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Related Compounds

1-[2-(2-Methylprop-2-enoyloxy)butyl]cyclohexane-1,2-dicarboxylic acid
CID 66742510
6-[1-Carboxy-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-2-ethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]oxane-3-carboxylic acid
CID 68190353
1-[2-(1,5-Dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid
CID 69040913
6-[1-Carboxy-3,3-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]butyl]-2-(2,2-dimethylpropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]oxane-3-carboxylic acid
CID 129253423
5-[3-Carboxy-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexyl]oxy-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 140448931
4-[4-Carboxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexyl]oxy-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 140448932
4-[3-Carboxy-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexyl]oxy-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 140448933
2-[2-(2-Methylprop-2-enoyloxy)ethyl]butanedioic acid;1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 157970877

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid?
The IUPAC name of 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid (CID 69040912) is 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(CC1(C(=O)O)CCCCC1C(=O)O)C1CC(=O)C2CCCCC2C(=O)O1.
What is the InChIKey of 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid?
The InChIKey is QTKNHIFACUBDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O9.C4H6O2/c1-13(2)21(28)33-19(12-24(23(30)31)10-6-5-9-16(24)20(26)27)18-11-17(25)14-7-3-4-8-15(14)22(29)32-18;1-3(2)4(5)6/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31);1H2,2H3,(H,5,6).
What are the key properties of 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid?
1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid has a molecular weight of 550.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,5-dioxo-3,4,5a,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-yl)-2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1,2-dicarboxylic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 69040912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).