cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate

C40H72O2 — CID 89438591

IUPACcyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate
SMILESCC(C(=O)OC1CCCCCCCCCCC1)=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C40H72O2/c1-35(40(41)42-38-33-27-21-15-9-4-10-16-22-28-34-38)39(36-29-23-17-11-5-2-6-12-18-24-30-36)37-31-25-19-13-7-3-8-14-20-26-32-37/h36-38H,2-34H2,1H3
InChIKeyUPLUUBMPXILWCY-UHFFFAOYSA-N
MW585.01 g/mol
LogP13.36
Rot. Bonds4

About cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate

cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate (PubChem CID 89438591) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namecyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate
PubChem CID89438591
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Namecyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate
SMILESCC(C(=O)OC1CCCCCCCCCCC1)=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C40H72O2/c1-35(40(41)42-38-33-27-21-15-9-4-10-16-22-28-34-38)39(36-29-23-17-11-5-2-6-12-18-24-30-36)37-31-25-19-13-7-3-8-14-20-26-32-37/h36-38H,2-34H2,1H3
InChIKeyUPLUUBMPXILWCY-UHFFFAOYSA-N
XLogP13.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 513.36
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 cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate?
The IUPAC name of cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate (CID 89438591) is cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate.
What is the SMILES notation for cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate?
The canonical SMILES for cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate is CC(C(=O)OC1CCCCCCCCCCC1)=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate?
The InChIKey is UPLUUBMPXILWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O2/c1-35(40(41)42-38-33-27-21-15-9-4-10-16-22-28-34-38)39(36-29-23-17-11-5-2-6-12-18-24-30-36)37-31-25-19-13-7-3-8-14-20-26-32-37/h36-38H,2-34H2,1H3.
What are the key properties of cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate?
cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate has a molecular weight of 585.01 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 3,3-di(cyclododecyl)-2-methylprop-2-enoate is sourced from PubChem (CID 89438591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).