methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate

C13H18O3 — CID 102348541

IUPACmethyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate
SMILESC=CCCC(=O)C1(C(=O)OC)CCCC1=C
InChIInChI=1S/C13H18O3/c1-4-5-8-11(14)13(12(15)16-3)9-6-7-10(13)2/h4H,1-2,5-9H2,3H3
InChIKeyMXYPYVBVUJTAOG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate

methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate (PubChem CID 102348541) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate
PubChem CID102348541
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate
SMILESC=CCCC(=O)C1(C(=O)OC)CCCC1=C
InChIInChI=1S/C13H18O3/c1-4-5-8-11(14)13(12(15)16-3)9-6-7-10(13)2/h4H,1-2,5-9H2,3H3
InChIKeyMXYPYVBVUJTAOG-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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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Related Compounds

Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Tert-butyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 101729449
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
Methyl 2-acetyl-6-heptenoate
CID 10487736
methyl 1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 11064911
Methyl 1-Allylcyclopentanecarboxylate
CID 14976613
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate (CID 102348541) is methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate is C=CCCC(=O)C1(C(=O)OC)CCCC1=C.
What is the InChIKey of methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate?
The InChIKey is MXYPYVBVUJTAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-8-11(14)13(12(15)16-3)9-6-7-10(13)2/h4H,1-2,5-9H2,3H3.
What are the key properties of methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate?
methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate is sourced from PubChem (CID 102348541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).