(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate

C56H100O4 — CID 54525024

IUPAC(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate
SMILESCC(C)(CC1CCCCCCCCCCC1)OC(=O)OC(=O)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C56H100O4/c1-56(2,47-48-39-31-23-15-7-3-8-16-24-32-40-48)60-55(58)59-54(57)53(51-45-37-29-21-13-6-14-22-30-38-46-51)52(49-41-33-25-17-9-4-10-18-26-34-42-49)50-43-35-27-19-11-5-12-20-28-36-44-50/h48-51H,3-47H2,1-2H3
InChIKeyYSNJFPQGRTVIHR-UHFFFAOYSA-N
MW837.41 g/mol
LogP18.82
Rot. Bonds7

About (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate

(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate (PubChem CID 54525024) has the molecular formula C56H100O4 and a molecular weight of 837.41 g/mol. Its IUPAC name is (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate.

Molecular Properties

Compound Name(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate
PubChem CID54525024
Molecular FormulaC56H100O4
Molecular Weight837.41 g/mol
Exact Mass836.76
IUPAC Name(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate
SMILESCC(C)(CC1CCCCCCCCCCC1)OC(=O)OC(=O)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1
InChIInChI=1S/C56H100O4/c1-56(2,47-48-39-31-23-15-7-3-8-16-24-32-40-48)60-55(58)59-54(57)53(51-45-37-29-21-13-6-14-22-30-38-46-51)52(49-41-33-25-17-9-4-10-18-26-34-42-49)50-43-35-27-19-11-5-12-20-28-36-44-50/h48-51H,3-47H2,1-2H3
InChIKeyYSNJFPQGRTVIHR-UHFFFAOYSA-N
XLogP18.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.41
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate?
The IUPAC name of (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate (CID 54525024) is (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate.
What is the SMILES notation for (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate?
The canonical SMILES for (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate is CC(C)(CC1CCCCCCCCCCC1)OC(=O)OC(=O)C(=C(C1CCCCCCCCCCC1)C1CCCCCCCCCCC1)C1CCCCCCCCCCC1.
What is the InChIKey of (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate?
The InChIKey is YSNJFPQGRTVIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100O4/c1-56(2,47-48-39-31-23-15-7-3-8-16-24-32-40-48)60-55(58)59-54(57)53(51-45-37-29-21-13-6-14-22-30-38-46-51)52(49-41-33-25-17-9-4-10-18-26-34-42-49)50-43-35-27-19-11-5-12-20-28-36-44-50/h48-51H,3-47H2,1-2H3.
What are the key properties of (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate?
(1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate has a molecular weight of 837.41 g/mol, XLogP of 18.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclododecyl-2-methylpropan-2-yl)oxycarbonyl 2,3,3-tri(cyclododecyl)prop-2-enoate is sourced from PubChem (CID 54525024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).