bis(1-methylcyclopentyl) 2-methylbutanedioate

C17H28O4 — CID 170265448

IUPACbis(1-methylcyclopentyl) 2-methylbutanedioate
SMILESCC(CC(=O)OC1(C)CCCC1)C(=O)OC1(C)CCCC1
InChIInChI=1S/C17H28O4/c1-13(15(19)21-17(3)10-6-7-11-17)12-14(18)20-16(2)8-4-5-9-16/h13H,4-12H2,1-3H3
InChIKeyQIAPPHOGCCDJIZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.76
Rot. Bonds5

About bis(1-methylcyclopentyl) 2-methylbutanedioate

bis(1-methylcyclopentyl) 2-methylbutanedioate (PubChem CID 170265448) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is bis(1-methylcyclopentyl) 2-methylbutanedioate.

Molecular Properties

Compound Namebis(1-methylcyclopentyl) 2-methylbutanedioate
PubChem CID170265448
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namebis(1-methylcyclopentyl) 2-methylbutanedioate
SMILESCC(CC(=O)OC1(C)CCCC1)C(=O)OC1(C)CCCC1
InChIInChI=1S/C17H28O4/c1-13(15(19)21-17(3)10-6-7-11-17)12-14(18)20-16(2)8-4-5-9-16/h13H,4-12H2,1-3H3
InChIKeyQIAPPHOGCCDJIZ-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-methylcyclopentyl) 2-methylbutanedioate?
The IUPAC name of bis(1-methylcyclopentyl) 2-methylbutanedioate (CID 170265448) is bis(1-methylcyclopentyl) 2-methylbutanedioate.
What is the SMILES notation for bis(1-methylcyclopentyl) 2-methylbutanedioate?
The canonical SMILES for bis(1-methylcyclopentyl) 2-methylbutanedioate is CC(CC(=O)OC1(C)CCCC1)C(=O)OC1(C)CCCC1.
What is the InChIKey of bis(1-methylcyclopentyl) 2-methylbutanedioate?
The InChIKey is QIAPPHOGCCDJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(15(19)21-17(3)10-6-7-11-17)12-14(18)20-16(2)8-4-5-9-16/h13H,4-12H2,1-3H3.
What are the key properties of bis(1-methylcyclopentyl) 2-methylbutanedioate?
bis(1-methylcyclopentyl) 2-methylbutanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylcyclopentyl) 2-methylbutanedioate is sourced from PubChem (CID 170265448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).