cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate

C77H140O2 — CID 87380242

IUPACcyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate
SMILESO=C(OCC1CCCCCCCCCCC1)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C77H140O2/c78-76(79-67-68-55-43-31-19-7-1-8-20-32-44-56-68)75(74(69-57-45-33-21-9-2-10-22-34-46-58-69)70-59-47-35-23-11-3-12-24-36-48-60-70)77(71-61-49-37-25-13-4-14-26-38-50-62-71,72-63-51-39-27-15-5-16-28-40-52-64-72)73-65-53-41-29-17-6-18-30-42-54-66-73/h68-73H,1-67H2
InChIKeyNRQRAUUCYNKJMD-UHFFFAOYSA-N
MW1097.96 g/mol
LogP26.34
Rot. Bonds9

About cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate

cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate (PubChem CID 87380242) has the molecular formula C77H140O2 and a molecular weight of 1097.96 g/mol. Its IUPAC name is cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namecyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate
PubChem CID87380242
Molecular FormulaC77H140O2
Molecular Weight1097.96 g/mol
Exact Mass1097.09
IUPAC Namecyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate
SMILESO=C(OCC1CCCCCCCCCCC1)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C77H140O2/c78-76(79-67-68-55-43-31-19-7-1-8-20-32-44-56-68)75(74(69-57-45-33-21-9-2-10-22-34-46-58-69)70-59-47-35-23-11-3-12-24-36-48-60-70)77(71-61-49-37-25-13-4-14-26-38-50-62-71,72-63-51-39-27-15-5-16-28-40-52-64-72)73-65-53-41-29-17-6-18-30-42-54-66-73/h68-73H,1-67H2
InChIKeyNRQRAUUCYNKJMD-UHFFFAOYSA-N
XLogP26.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.96
LogP ≤ 526.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate?
The IUPAC name of cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate (CID 87380242) is cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate.
What is the SMILES notation for cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate?
The canonical SMILES for cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate is O=C(OCC1CCCCCCCCCCC1)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C(C1CCCCCCCCCCC1)(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate?
The InChIKey is NRQRAUUCYNKJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H140O2/c78-76(79-67-68-55-43-31-19-7-1-8-20-32-44-56-68)75(74(69-57-45-33-21-9-2-10-22-34-46-58-69)70-59-47-35-23-11-3-12-24-36-48-60-70)77(71-61-49-37-25-13-4-14-26-38-50-62-71,72-63-51-39-27-15-5-16-28-40-52-64-72)73-65-53-41-29-17-6-18-30-42-54-66-73/h68-73H,1-67H2.
What are the key properties of cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate?
cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate has a molecular weight of 1097.96 g/mol, XLogP of 26.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate is sourced from PubChem (CID 87380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).