methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate

C15H24O4 — CID 14120316

IUPACmethyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate
SMILESC=CC1CC(C(C)=O)(C(=O)OC)CC1OCCCC
InChIInChI=1S/C15H24O4/c1-5-7-8-19-13-10-15(11(3)16,14(17)18-4)9-12(13)6-2/h6,12-13H,2,5,7-10H2,1,3-4H3
InChIKeyAFPRPBCPGSRHIA-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.52
Rot. Bonds7

About methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate

methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate (PubChem CID 14120316) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate
PubChem CID14120316
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate
SMILESC=CC1CC(C(C)=O)(C(=O)OC)CC1OCCCC
InChIInChI=1S/C15H24O4/c1-5-7-8-19-13-10-15(11(3)16,14(17)18-4)9-12(13)6-2/h6,12-13H,2,5,7-10H2,1,3-4H3
InChIKeyAFPRPBCPGSRHIA-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate (CID 14120316) is methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate is C=CC1CC(C(C)=O)(C(=O)OC)CC1OCCCC.
What is the InChIKey of methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate?
The InChIKey is AFPRPBCPGSRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-7-8-19-13-10-15(11(3)16,14(17)18-4)9-12(13)6-2/h6,12-13H,2,5,7-10H2,1,3-4H3.
What are the key properties of methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate?
methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate is sourced from PubChem (CID 14120316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).