methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate

C15H22O3 — CID 5369324

IUPACmethyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CC/C(C)=C/CC/C(C)=C/CO1
InChIInChI=1S/C15H22O3/c1-12-5-4-6-13(2)9-10-18-14(8-7-12)11-15(16)17-3/h5,9,11H,4,6-8,10H2,1-3H3/b12-5+,13-9+,14-11+
InChIKeyQIVLYIYYOHIOEV-UYKKJPEZSA-N
MW250.34 g/mol
LogP3.53
Rot. Bonds1

About methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate

methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate (PubChem CID 5369324) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate
PubChem CID5369324
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CC/C(C)=C/CC/C(C)=C/CO1
InChIInChI=1S/C15H22O3/c1-12-5-4-6-13(2)9-10-18-14(8-7-12)11-15(16)17-3/h5,9,11H,4,6-8,10H2,1-3H3/b12-5+,13-9+,14-11+
InChIKeyQIVLYIYYOHIOEV-UYKKJPEZSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate (CID 5369324) is methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate is COC(=O)/C=C1\CC/C(C)=C/CC/C(C)=C/CO1.
What is the InChIKey of methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate?
The InChIKey is QIVLYIYYOHIOEV-UYKKJPEZSA-N. The full InChI is InChI=1S/C15H22O3/c1-12-5-4-6-13(2)9-10-18-14(8-7-12)11-15(16)17-3/h5,9,11H,4,6-8,10H2,1-3H3/b12-5+,13-9+,14-11+.
What are the key properties of methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate?
methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate has a molecular weight of 250.34 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(5E,9E)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-ylidene]acetate is sourced from PubChem (CID 5369324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).