5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C47H80O8 — CID 67601254

IUPAC5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC(OCC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C14H22O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-12(19-6-2)9-20-14(17)11(4)8-7-10(3)13(15)16/h28-30H,1-27H2,(H,34,35);7,12H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyGWPLEXSDMZRDIM-UHFFFAOYSA-N
MW773.15 g/mol
LogP12.70
Rot. Bonds14

About 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67601254) has the molecular formula C47H80O8 and a molecular weight of 773.15 g/mol. Its IUPAC name is 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

Compound Name5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
PubChem CID67601254
Molecular FormulaC47H80O8
Molecular Weight773.15 g/mol
Exact Mass772.59
IUPAC Name5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OCC(OCC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C14H22O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-12(19-6-2)9-20-14(17)11(4)8-7-10(3)13(15)16/h28-30H,1-27H2,(H,34,35);7,12H,4-6,8-9H2,1-3H3,(H,15,16)
InChIKeyGWPLEXSDMZRDIM-UHFFFAOYSA-N
XLogP12.70
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The IUPAC name of 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67601254) is 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.
What is the SMILES notation for 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The canonical SMILES for 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCC(OCC)OCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The InChIKey is GWPLEXSDMZRDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C14H22O6/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-18-12(19-6-2)9-20-14(17)11(4)8-7-10(3)13(15)16/h28-30H,1-27H2,(H,34,35);7,12H,4-6,8-9H2,1-3H3,(H,15,16).
What are the key properties of 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 773.15 g/mol, XLogP of 12.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-diethoxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67601254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).