bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate

C19H32O4 — CID 18450376

IUPACbis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCC(C)COC(=O)CC(C(=O)OCC(C)C)C12CCC(CC1)C2
InChIInChI=1S/C19H32O4/c1-13(2)11-22-17(20)9-16(18(21)23-12-14(3)4)19-7-5-15(10-19)6-8-19/h13-16H,5-12H2,1-4H3
InChIKeyPAFNIQANTYITKE-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.97
Rot. Bonds8

About bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate

bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate (PubChem CID 18450376) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
PubChem CID18450376
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namebis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
SMILESCC(C)COC(=O)CC(C(=O)OCC(C)C)C12CCC(CC1)C2
InChIInChI=1S/C19H32O4/c1-13(2)11-22-17(20)9-16(18(21)23-12-14(3)4)19-7-5-15(10-19)6-8-19/h13-16H,5-12H2,1-4H3
InChIKeyPAFNIQANTYITKE-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate (CID 18450376) is bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate is CC(C)COC(=O)CC(C(=O)OCC(C)C)C12CCC(CC1)C2.
What is the InChIKey of bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
The InChIKey is PAFNIQANTYITKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(2)11-22-17(20)9-16(18(21)23-12-14(3)4)19-7-5-15(10-19)6-8-19/h13-16H,5-12H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate?
bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate has a molecular weight of 324.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate is sourced from PubChem (CID 18450376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).