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

C24H32O9 — CID 69040913

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
SMILESC=C(C)C(=O)OC(CC1(C(=O)O)CCCCC1C(=O)O)C1CC(=O)C2CCCCC2C(=O)O1
InChIInChI=1S/C24H32O9/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/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31)
InChIKeyWZWOBJYEGOKKPB-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.90
Rot. Bonds7

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

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 (PubChem CID 69040913) has the molecular formula C24H32O9 and a molecular weight of 464.51 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.

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
PubChem CID69040913
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
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
SMILESC=C(C)C(=O)OC(CC1(C(=O)O)CCCCC1C(=O)O)C1CC(=O)C2CCCCC2C(=O)O1
InChIInChI=1S/C24H32O9/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/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31)
InChIKeyWZWOBJYEGOKKPB-UHFFFAOYSA-N
XLogP2.90
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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;2-methylprop-2-enoic acid
CID 69040912
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
1-[2-Methyl-3-(2-methylprop-2-enoyloxy)propyl]-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid
CID 140081813
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
4-Methyl-1-[2-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
CID 140668581
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?
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 (CID 69040913) 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.
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?
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 is 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?
The InChIKey is WZWOBJYEGOKKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O9/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/h14-16,18-19H,1,3-12H2,2H3,(H,26,27)(H,30,31).
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?
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 has a molecular weight of 464.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 69040913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).