bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate

C26H38O4 — CID 159476326

IUPACbis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C26H38O4/c27-25(29-13-17-9-15-11-23(17)21-5-1-3-19(15)21)7-8-26(28)30-14-18-10-16-12-24(18)22-6-2-4-20(16)22/h15-24H,1-14H2
InChIKeyLWKTZCQAVPFYRH-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.00
Rot. Bonds7

About bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate

bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate (PubChem CID 159476326) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate.

Molecular Properties

Compound Namebis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate
PubChem CID159476326
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Namebis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21
InChIInChI=1S/C26H38O4/c27-25(29-13-17-9-15-11-23(17)21-5-1-3-19(15)21)7-8-26(28)30-14-18-10-16-12-24(18)22-6-2-4-20(16)22/h15-24H,1-14H2
InChIKeyLWKTZCQAVPFYRH-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate?
The IUPAC name of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate (CID 159476326) is bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate.
What is the SMILES notation for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate?
The canonical SMILES for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate is O=C(CCC(=O)OCC1CC2CC1C1CCCC21)OCC1CC2CC1C1CCCC21.
What is the InChIKey of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate?
The InChIKey is LWKTZCQAVPFYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c27-25(29-13-17-9-15-11-23(17)21-5-1-3-19(15)21)7-8-26(28)30-14-18-10-16-12-24(18)22-6-2-4-20(16)22/h15-24H,1-14H2.
What are the key properties of bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate?
bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate has a molecular weight of 414.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-tricyclo[5.2.1.02,6]decanylmethyl) butanedioate is sourced from PubChem (CID 159476326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).