dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate

C20H28O5 — CID 102112610

IUPACdimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCC=O)(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28O5/c1-19(2,3)13-10-11-15-20(17(22)24-4,18(23)25-5)14-9-7-6-8-12-16-21/h11,13,16H,6,8,12,14-15H2,1-5H3
InChIKeyUPSORHXETYKJTP-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.23
Rot. Bonds8

About dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate

dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate (PubChem CID 102112610) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate
PubChem CID102112610
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#CCCCC=O)(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28O5/c1-19(2,3)13-10-11-15-20(17(22)24-4,18(23)25-5)14-9-7-6-8-12-16-21/h11,13,16H,6,8,12,14-15H2,1-5H3
InChIKeyUPSORHXETYKJTP-UHFFFAOYSA-N
XLogP3.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate (CID 102112610) is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate is COC(=O)C(CC#CCCCC=O)(CC=C=CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate?
The InChIKey is UPSORHXETYKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-19(2,3)13-10-11-15-20(17(22)24-4,18(23)25-5)14-9-7-6-8-12-16-21/h11,13,16H,6,8,12,14-15H2,1-5H3.
What are the key properties of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate?
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate has a molecular weight of 348.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate is sourced from PubChem (CID 102112610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).