dicyclododecen-1-yl butanedioate

C28H46O4 — CID 70131670

IUPACdicyclododecen-1-yl butanedioate
SMILESO=C(CCC(=O)OC1=CCCCCCCCCCC1)OC1=CCCCCCCCCCC1
InChIInChI=1S/C28H46O4/c29-27(31-25-19-15-11-7-3-1-4-8-12-16-20-25)23-24-28(30)32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21H,1-18,20,22-24H2
InChIKeyXYERPMFPBKGJTG-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.45
Rot. Bonds5

About dicyclododecen-1-yl butanedioate

dicyclododecen-1-yl butanedioate (PubChem CID 70131670) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is dicyclododecen-1-yl butanedioate.

Molecular Properties

Compound Namedicyclododecen-1-yl butanedioate
PubChem CID70131670
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namedicyclododecen-1-yl butanedioate
SMILESO=C(CCC(=O)OC1=CCCCCCCCCCC1)OC1=CCCCCCCCCCC1
InChIInChI=1S/C28H46O4/c29-27(31-25-19-15-11-7-3-1-4-8-12-16-20-25)23-24-28(30)32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21H,1-18,20,22-24H2
InChIKeyXYERPMFPBKGJTG-UHFFFAOYSA-N
XLogP8.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicyclododecen-1-yl butanedioate?
The IUPAC name of dicyclododecen-1-yl butanedioate (CID 70131670) is dicyclododecen-1-yl butanedioate.
What is the SMILES notation for dicyclododecen-1-yl butanedioate?
The canonical SMILES for dicyclododecen-1-yl butanedioate is O=C(CCC(=O)OC1=CCCCCCCCCCC1)OC1=CCCCCCCCCCC1.
What is the InChIKey of dicyclododecen-1-yl butanedioate?
The InChIKey is XYERPMFPBKGJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c29-27(31-25-19-15-11-7-3-1-4-8-12-16-20-25)23-24-28(30)32-26-21-17-13-9-5-2-6-10-14-18-22-26/h19,21H,1-18,20,22-24H2.
What are the key properties of dicyclododecen-1-yl butanedioate?
dicyclododecen-1-yl butanedioate has a molecular weight of 446.67 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclododecen-1-yl butanedioate is sourced from PubChem (CID 70131670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).