dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate

C15H22O4 — CID 138981743

IUPACdimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-6-7-8-10-15(13(16)18-4,14(17)19-5)11-9-12(2)3/h1,9H,7-8,10-11H2,2-5H3
InChIKeyQRAUBBCBAVGKSU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.48
Rot. Bonds7

About dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate

dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate (PubChem CID 138981743) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
PubChem CID138981743
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-6-7-8-10-15(13(16)18-4,14(17)19-5)11-9-12(2)3/h1,9H,7-8,10-11H2,2-5H3
InChIKeyQRAUBBCBAVGKSU-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.48
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': 'isolated_alkene', '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-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate (CID 138981743) is dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate is C#CCCCC(CC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The InChIKey is QRAUBBCBAVGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-8-10-15(13(16)18-4,14(17)19-5)11-9-12(2)3/h1,9H,7-8,10-11H2,2-5H3.
What are the key properties of dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate is sourced from PubChem (CID 138981743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).