2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C45H76O6 — CID 67600600

IUPAC2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC(C)(C)C.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C12H18O4/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;1-8(10(13)14)6-7-9(2)11(15)16-12(3,4)5/h28-30H,1-27H2,(H,34,35);6H,2,7H2,1,3-5H3,(H,13,14)
InChIKeyHCQYEVVKCCPUQA-UHFFFAOYSA-N
MW713.10 g/mol
LogP13.10
Rot. Bonds8

About 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67600600) has the molecular formula C45H76O6 and a molecular weight of 713.10 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
PubChem CID67600600
Molecular FormulaC45H76O6
Molecular Weight713.10 g/mol
Exact Mass712.56
IUPAC Name2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC(C)(C)C.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2.C12H18O4/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;1-8(10(13)14)6-7-9(2)11(15)16-12(3,4)5/h28-30H,1-27H2,(H,34,35);6H,2,7H2,1,3-5H3,(H,13,14)
InChIKeyHCQYEVVKCCPUQA-UHFFFAOYSA-N
XLogP13.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.10
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67600600) is 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OC(C)(C)C.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The InChIKey is HCQYEVVKCCPUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C12H18O4/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;1-8(10(13)14)6-7-9(2)11(15)16-12(3,4)5/h28-30H,1-27H2,(H,34,35);6H,2,7H2,1,3-5H3,(H,13,14).
What are the key properties of 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?
2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 713.10 g/mol, XLogP of 13.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67600600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).