dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate

C16H24O4 — CID 135074748

IUPACdimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate
SMILESC=CCCC1CCCCC12CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-4-5-8-12-9-6-7-10-15(12)11-16(15,13(17)19-2)14(18)20-3/h4,12H,1,5-11H2,2-3H3
InChIKeySHIMKINFYWJYHI-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds5

About dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate

dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate (PubChem CID 135074748) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate
PubChem CID135074748
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate
SMILESC=CCCC1CCCCC12CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-4-5-8-12-9-6-7-10-15(12)11-16(15,13(17)19-2)14(18)20-3/h4,12H,1,5-11H2,2-3H3
InChIKeySHIMKINFYWJYHI-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Qmaoulsqwrxrej-uhfffaoysa-
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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate?
The IUPAC name of dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate (CID 135074748) is dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate?
The canonical SMILES for dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate is C=CCCC1CCCCC12CC2(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate?
The InChIKey is SHIMKINFYWJYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-5-8-12-9-6-7-10-15(12)11-16(15,13(17)19-2)14(18)20-3/h4,12H,1,5-11H2,2-3H3.
What are the key properties of dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate?
dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-but-3-enylspiro[2.5]octane-2,2-dicarboxylate is sourced from PubChem (CID 135074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).