dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate

C16H23BrO4 — CID 10043983

IUPACdimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(\C)Br)C2(CCCCC2)C1
InChIInChI=1S/C16H23BrO4/c1-11(17)12-9-16(13(18)20-2,14(19)21-3)10-15(12)7-5-4-6-8-15/h4-10H2,1-3H3/b12-11-
InChIKeySHNURIIGSJKYTG-QXMHVHEDSA-N
MW359.26 g/mol
LogP3.73
Rot. Bonds2

About dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate

dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate (PubChem CID 10043983) has the molecular formula C16H23BrO4 and a molecular weight of 359.26 g/mol. Its IUPAC name is dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate
PubChem CID10043983
Molecular FormulaC16H23BrO4
Molecular Weight359.26 g/mol
Exact Mass358.08
IUPAC Namedimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C(=C(\C)Br)C2(CCCCC2)C1
InChIInChI=1S/C16H23BrO4/c1-11(17)12-9-16(13(18)20-2,14(19)21-3)10-15(12)7-5-4-6-8-15/h4-10H2,1-3H3/b12-11-
InChIKeySHNURIIGSJKYTG-QXMHVHEDSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate?
The IUPAC name of dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate (CID 10043983) is dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C/C(=C(\C)Br)C2(CCCCC2)C1.
What is the InChIKey of dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate?
The InChIKey is SHNURIIGSJKYTG-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H23BrO4/c1-11(17)12-9-16(13(18)20-2,14(19)21-3)10-15(12)7-5-4-6-8-15/h4-10H2,1-3H3/b12-11-.
What are the key properties of dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate?
dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate has a molecular weight of 359.26 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-4-(1-bromoethylidene)spiro[4.5]decane-2,2-dicarboxylate is sourced from PubChem (CID 10043983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).