dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate

C15H22O4 — CID 11277117

IUPACdimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate
SMILESC=CCCC(CC=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-6-7-10-15(13(16)18-4,14(17)19-5)11-8-9-12(2)3/h6,8H,1,7,10-11H2,2-5H3
InChIKeyZSBRVCMHACHBJC-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.80
Rot. Bonds7

About dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate

dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate (PubChem CID 11277117) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate
PubChem CID11277117
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namedimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate
SMILESC=CCCC(CC=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O4/c1-6-7-10-15(13(16)18-4,14(17)19-5)11-8-9-12(2)3/h6,8H,1,7,10-11H2,2-5H3
InChIKeyZSBRVCMHACHBJC-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate?
The IUPAC name of dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate (CID 11277117) is dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate is C=CCCC(CC=C=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate?
The InChIKey is ZSBRVCMHACHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-10-15(13(16)18-4,14(17)19-5)11-8-9-12(2)3/h6,8H,1,7,10-11H2,2-5H3.
What are the key properties of dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate?
dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate is sourced from PubChem (CID 11277117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).