trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate

C9H14O3 — CID 10975915

IUPACtrans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate
SMILESC=C[C@]1(C(=O)OC)CCC[C@@H]1O
InChIInChI=1S/C9H14O3/c1-3-9(8(11)12-2)6-4-5-7(9)10/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1
InChIKeyCOOQRRLKEGVMSU-CBAPKCEASA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate

trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate (PubChem CID 10975915) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate
PubChem CID10975915
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametrans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate
SMILESC=C[C@]1(C(=O)OC)CCC[C@@H]1O
InChIInChI=1S/C9H14O3/c1-3-9(8(11)12-2)6-4-5-7(9)10/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1
InChIKeyCOOQRRLKEGVMSU-CBAPKCEASA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate (CID 10975915) is trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate is C=C[C@]1(C(=O)OC)CCC[C@@H]1O.
What is the InChIKey of trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is COOQRRLKEGVMSU-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9(8(11)12-2)6-4-5-7(9)10/h3,7,10H,1,4-6H2,2H3/t7-,9-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate?
trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-ethenyl-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 10975915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).