dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

C17H24O4 — CID 102314061

IUPACdimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC/C(C)=C/C=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-6-8-9-12-17(15(18)20-4,16(19)21-5)13-11-14(3)10-7-2/h6-10H,1-2,11-13H2,3-5H3/b9-8+,14-10+
InChIKeyHOGPRRMPFWXCTF-ANVLWLQNSA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds9

About dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 102314061) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID102314061
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC/C(C)=C/C=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-6-8-9-12-17(15(18)20-4,16(19)21-5)13-11-14(3)10-7-2/h6-10H,1-2,11-13H2,3-5H3/b9-8+,14-10+
InChIKeyHOGPRRMPFWXCTF-ANVLWLQNSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 102314061) is dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CC/C(C)=C/C=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is HOGPRRMPFWXCTF-ANVLWLQNSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-8-9-12-17(15(18)20-4,16(19)21-5)13-11-14(3)10-7-2/h6-10H,1-2,11-13H2,3-5H3/b9-8+,14-10+.
What are the key properties of dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 102314061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).