trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate

C16H26O3 — CID 10492005

IUPACtrans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CC[C@@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-6-8-12(3)13-9-10-14(17)16(13,4)15(18)19-5/h7,12-13H,6,8-10H2,1-5H3/t12-,13-,16+/m1/s1
InChIKeyUWGSTLDRAWJXFD-IOASZLSFSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds5

About trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate

trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate (PubChem CID 10492005) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
PubChem CID10492005
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametrans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CC[C@@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-11(2)7-6-8-12(3)13-9-10-14(17)16(13,4)15(18)19-5/h7,12-13H,6,8-10H2,1-5H3/t12-,13-,16+/m1/s1
InChIKeyUWGSTLDRAWJXFD-IOASZLSFSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate (CID 10492005) is trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate is COC(=O)[C@]1(C)C(=O)CC[C@@H]1[C@H](C)CCC=C(C)C.
What is the InChIKey of trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is UWGSTLDRAWJXFD-IOASZLSFSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)7-6-8-12(3)13-9-10-14(17)16(13,4)15(18)19-5/h7,12-13H,6,8-10H2,1-5H3/t12-,13-,16+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate?
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10492005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).