dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate

C14H18O4 — CID 102299221

IUPACdimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESC#CCCC(C=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h1,10H,7,9H2,2-5H3
InChIKeyRJIQBMKLEAJVSY-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.85
Rot. Bonds5

About dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate

dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate (PubChem CID 102299221) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
PubChem CID102299221
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESC#CCCC(C=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h1,10H,7,9H2,2-5H3
InChIKeyRJIQBMKLEAJVSY-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethylhex-5-ynoate
CID 122240223
methyl 4-methoxy-2-methyl-2-(prop-2-ynylamino)butanoate
CID 62366335
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
CID 88550304
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642
trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
CID 100929878
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
1-(methylamino)oct-7-yn-3-one
CID 116561124
1-methoxyoct-7-yn-4-one
CID 65092248
methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The IUPAC name of dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate (CID 102299221) is dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate is C#CCCC(C=C=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The InChIKey is RJIQBMKLEAJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h1,10H,7,9H2,2-5H3.
What are the key properties of dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate?
dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate has a molecular weight of 250.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate is sourced from PubChem (CID 102299221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).