methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate

C15H20O3 — CID 10776946

IUPACmethyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate
SMILESC#CCCCCC(=O)C1(C(=O)OC)CCCC1=C
InChIInChI=1S/C15H20O3/c1-4-5-6-7-10-13(16)15(14(17)18-3)11-8-9-12(15)2/h1H,2,5-11H2,3H3
InChIKeyDOHPMHKFANCUDG-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.65
Rot. Bonds6

About methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate

methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate (PubChem CID 10776946) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate
PubChem CID10776946
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate
SMILESC#CCCCCC(=O)C1(C(=O)OC)CCCC1=C
InChIInChI=1S/C15H20O3/c1-4-5-6-7-10-13(16)15(14(17)18-3)11-8-9-12(15)2/h1H,2,5-11H2,3H3
InChIKeyDOHPMHKFANCUDG-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Methyl 2-methylidene-1-propanoylcyclopentane-1-carboxylate
CID 11687060
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
Methyl 5-ethynyl-7-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15786703
Methyl 1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 85613081
Methyl 1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 102188461
Methyl 2-methylidene-1-(2-methylpropanoyl)cyclopentane-1-carboxylate
CID 102348540
Methyl 2-methylidene-1-pent-4-enoylcyclopentane-1-carboxylate
CID 102348541
methyl (1R)-1-(cyclopenten-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349570
methyl (1R)-1-(cyclohexen-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349574
methyl (1R)-2-methylidene-1-propanoylcyclopentane-1-carboxylate
CID 121006542

Frequently Asked Questions

What is the IUPAC name of methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate (CID 10776946) is methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate is C#CCCCCC(=O)C1(C(=O)OC)CCCC1=C.
What is the InChIKey of methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate?
The InChIKey is DOHPMHKFANCUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-5-6-7-10-13(16)15(14(17)18-3)11-8-9-12(15)2/h1H,2,5-11H2,3H3.
What are the key properties of methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate?
methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hept-6-ynoyl-2-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 10776946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).