diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate

C16H26O4 — CID 162397528

IUPACdiethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCC/C=C(/C)C1
InChIInChI=1S/C16H26O4/c1-4-19-15(17)14(16(18)20-5-2)13-10-8-6-7-9-12(3)11-13/h9,13-14H,4-8,10-11H2,1-3H3/b12-9-
InChIKeyGTURGQCEDQMSHE-XFXZXTDPSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds5

About diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate

diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate (PubChem CID 162397528) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate
PubChem CID162397528
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCC/C=C(/C)C1
InChIInChI=1S/C16H26O4/c1-4-19-15(17)14(16(18)20-5-2)13-10-8-6-7-9-12(3)11-13/h9,13-14H,4-8,10-11H2,1-3H3/b12-9-
InChIKeyGTURGQCEDQMSHE-XFXZXTDPSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Diisostearyl Dimer Dilinoleate
CID 71587394
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
Citronellyl stearate
CID 91697654
Dicetyl dimer dilinoleate
CID 133065427
Distearyl dimer dilinoleate
CID 133065464
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
3,7-Dimethyloct-6-en-1-yl nonanoate
CID 85982595
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate (CID 162397528) is diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CCCC/C=C(/C)C1.
What is the InChIKey of diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate?
The InChIKey is GTURGQCEDQMSHE-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-19-15(17)14(16(18)20-5-2)13-10-8-6-7-9-12(3)11-13/h9,13-14H,4-8,10-11H2,1-3H3/b12-9-.
What are the key properties of diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate?
diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3Z)-3-methylcyclooct-3-en-1-yl]propanedioate is sourced from PubChem (CID 162397528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).