dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate

C15H24O4 — CID 12635172

IUPACdimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C15H24O4/c1-11(2)7-6-8-12(3)9-10-13(14(16)18-4)15(17)19-5/h7,9,13H,6,8,10H2,1-5H3/b12-9-
InChIKeyMSQDGYGYNAXYOI-XFXZXTDPSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds7

About dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate

dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate (PubChem CID 12635172) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
PubChem CID12635172
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C15H24O4/c1-11(2)7-6-8-12(3)9-10-13(14(16)18-4)15(17)19-5/h7,9,13H,6,8,10H2,1-5H3/b12-9-
InChIKeyMSQDGYGYNAXYOI-XFXZXTDPSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate (CID 12635172) is dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate is COC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The InChIKey is MSQDGYGYNAXYOI-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(2)7-6-8-12(3)9-10-13(14(16)18-4)15(17)19-5/h7,9,13H,6,8,10H2,1-5H3/b12-9-.
What are the key properties of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate is sourced from PubChem (CID 12635172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).