methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate

C17H22O3 — CID 100936873

IUPACmethyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCCCC(Cc2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-19-17(18)13-16-11-7-3-6-10-15(20-16)12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3/b16-13+
InChIKeyRKDWSQHPUNATTI-DTQAZKPQSA-N
MW274.36 g/mol
LogP3.64
Rot. Bonds3

About methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate

methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate (PubChem CID 100936873) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate
PubChem CID100936873
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Namemethyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCCCC(Cc2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-19-17(18)13-16-11-7-3-6-10-15(20-16)12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3/b16-13+
InChIKeyRKDWSQHPUNATTI-DTQAZKPQSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate (CID 100936873) is methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate is COC(=O)/C=C1\CCCCCC(Cc2ccccc2)O1.
What is the InChIKey of methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate?
The InChIKey is RKDWSQHPUNATTI-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H22O3/c1-19-17(18)13-16-11-7-3-6-10-15(20-16)12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3/b16-13+.
What are the key properties of methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate?
methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate has a molecular weight of 274.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(8-benzyloxocan-2-ylidene)acetate is sourced from PubChem (CID 100936873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).