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

C32H48O13 — CID 129253423

IUPAC6-[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
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(C(=O)O)C(C(=O)OCCOC(=O)C(=C)C)C(C)(C)C)OC(CC(C)(C)C)C1C(=O)O
InChIInChI=1S/C32H48O13/c1-17(2)27(37)41-11-13-43-29(39)19-15-20(45-21(16-31(5,6)7)22(19)25(33)34)23(26(35)36)24(32(8,9)10)30(40)44-14-12-42-28(38)18(3)4/h19-24H,1,3,11-16H2,2,4-10H3,(H,33,34)(H,35,36)
InChIKeyNMSFKFVAMUQEIK-UHFFFAOYSA-N
MW640.72 g/mol
LogP3.59
Rot. Bonds15

About 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

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 (PubChem CID 129253423) has the molecular formula C32H48O13 and a molecular weight of 640.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID129253423
Molecular FormulaC32H48O13
Molecular Weight640.72 g/mol
Exact Mass640.31
IUPAC Name6-[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
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(C(=O)O)C(C(=O)OCCOC(=O)C(=C)C)C(C)(C)C)OC(CC(C)(C)C)C1C(=O)O
InChIInChI=1S/C32H48O13/c1-17(2)27(37)41-11-13-43-29(39)19-15-20(45-21(16-31(5,6)7)22(19)25(33)34)23(26(35)36)24(32(8,9)10)30(40)44-14-12-42-28(38)18(3)4/h19-24H,1,3,11-16H2,2,4-10H3,(H,33,34)(H,35,36)
InChIKeyNMSFKFVAMUQEIK-UHFFFAOYSA-N
XLogP3.59
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)C1CC(C(C(=O)O)C(C(=O)OCCOC(=O)C(=C)C)C(C)(C)C)OC(CC(C)(C)C)C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is NMSFKFVAMUQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O13/c1-17(2)27(37)41-11-13-43-29(39)19-15-20(45-21(16-31(5,6)7)22(19)25(33)34)23(26(35)36)24(32(8,9)10)30(40)44-14-12-42-28(38)18(3)4/h19-24H,1,3,11-16H2,2,4-10H3,(H,33,34)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 640.72 g/mol, XLogP of 3.59, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129253423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).