dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate

C17H24O4 — CID 102202897

IUPACdimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate
SMILESCC=C=CC(CC#CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-5-7-9-10-11-12-14-17(13-8-6-2,15(18)20-3)16(19)21-4/h6,13H,5,7,9-10,14H2,1-4H3
InChIKeyHLQVLHASQNUXSW-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.02
Rot. Bonds7

About dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate

dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate (PubChem CID 102202897) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate
PubChem CID102202897
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate
SMILESCC=C=CC(CC#CCCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O4/c1-5-7-9-10-11-12-14-17(13-8-6-2,15(18)20-3)16(19)21-4/h6,13H,5,7,9-10,14H2,1-4H3
InChIKeyHLQVLHASQNUXSW-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-buta-1,2-dienyl-2-oct-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate (CID 102202897) is dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate is CC=C=CC(CC#CCCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate?
The InChIKey is HLQVLHASQNUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-7-9-10-11-12-14-17(13-8-6-2,15(18)20-3)16(19)21-4/h6,13H,5,7,9-10,14H2,1-4H3.
What are the key properties of dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate?
dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate is sourced from PubChem (CID 102202897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).