ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate

C13H18O2 — CID 134898130

IUPACethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate
SMILESC#C/C(C)=C1/CCCC1(C)C(=O)OCC
InChIInChI=1S/C13H18O2/c1-5-10(3)11-8-7-9-13(11,4)12(14)15-6-2/h1H,6-9H2,2-4H3/b11-10-
InChIKeyADPSXLJAEYCXIP-KHPPLWFESA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds2

About ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate

ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate (PubChem CID 134898130) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate
PubChem CID134898130
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate
SMILESC#C/C(C)=C1/CCCC1(C)C(=O)OCC
InChIInChI=1S/C13H18O2/c1-5-10(3)11-8-7-9-13(11,4)12(14)15-6-2/h1H,6-9H2,2-4H3/b11-10-
InChIKeyADPSXLJAEYCXIP-KHPPLWFESA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate (CID 134898130) is ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate is C#C/C(C)=C1/CCCC1(C)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate?
The InChIKey is ADPSXLJAEYCXIP-KHPPLWFESA-N. The full InChI is InChI=1S/C13H18O2/c1-5-10(3)11-8-7-9-13(11,4)12(14)15-6-2/h1H,6-9H2,2-4H3/b11-10-.
What are the key properties of ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate?
ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-but-3-yn-2-ylidene-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 134898130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).