trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate

C15H26O4 — CID 130315404

IUPACtrans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26O4/c1-14(2,3)19-12(16)7-9-15(4)8-6-11(10-15)13(17)18-5/h11H,6-10H2,1-5H3/t11-,15-/m0/s1
InChIKeyJDNGULYQOFIOBI-NHYWBVRUSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds4

About trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate (PubChem CID 130315404) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
PubChem CID130315404
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametrans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](C)(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26O4/c1-14(2,3)19-12(16)7-9-15(4)8-6-11(10-15)13(17)18-5/h11H,6-10H2,1-5H3/t11-,15-/m0/s1
InChIKeyJDNGULYQOFIOBI-NHYWBVRUSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate (CID 130315404) is trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@](C)(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate?
The InChIKey is JDNGULYQOFIOBI-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H26O4/c1-14(2,3)19-12(16)7-9-15(4)8-6-11(10-15)13(17)18-5/h11H,6-10H2,1-5H3/t11-,15-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 130315404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).