dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate

C14H22O4 — CID 19811031

IUPACdimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C/CC=C(C)C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-12(13(15)17-4)14(16)18-5/h7-8,12H,6,9H2,1-5H3/b11-8+
InChIKeyRGKQJOCEFDTMSA-DHZHZOJOSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds6

About dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate

dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate (PubChem CID 19811031) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate
PubChem CID19811031
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C/CC=C(C)C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-12(13(15)17-4)14(16)18-5/h7-8,12H,6,9H2,1-5H3/b11-8+
InChIKeyRGKQJOCEFDTMSA-DHZHZOJOSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
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-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate (CID 19811031) is dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate is COC(=O)C(C/C(C)=C/CC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate?
The InChIKey is RGKQJOCEFDTMSA-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-12(13(15)17-4)14(16)18-5/h7-8,12H,6,9H2,1-5H3/b11-8+.
What are the key properties of dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate?
dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-2,6-dimethylhepta-2,5-dienyl]propanedioate is sourced from PubChem (CID 19811031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).