methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate

C15H20O3 — CID 134995391

IUPACmethyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate
SMILESC=C1C=CC(C(C)=O)(C(=O)OC)CCC1=C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)13-7-9-15(12(4)16,14(17)18-5)8-6-11(13)3/h6,8H,3,7,9H2,1-2,4-5H3
InChIKeyBLWYDZXKGPWFLX-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds2

About methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate

methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate (PubChem CID 134995391) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate
PubChem CID134995391
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate
SMILESC=C1C=CC(C(C)=O)(C(=O)OC)CCC1=C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)13-7-9-15(12(4)16,14(17)18-5)8-6-11(13)3/h6,8H,3,7,9H2,1-2,4-5H3
InChIKeyBLWYDZXKGPWFLX-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate?
The IUPAC name of methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate (CID 134995391) is methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate is C=C1C=CC(C(C)=O)(C(=O)OC)CCC1=C(C)C.
What is the InChIKey of methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate?
The InChIKey is BLWYDZXKGPWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)13-7-9-15(12(4)16,14(17)18-5)8-6-11(13)3/h6,8H,3,7,9H2,1-2,4-5H3.
What are the key properties of methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate?
methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-methylidene-5-propan-2-ylidenecyclohept-2-ene-1-carboxylate is sourced from PubChem (CID 134995391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).