dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate

C14H20O4 — CID 11196073

IUPACdimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate
SMILESC=C(CC)CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-8-9-14(12(15)17-4,13(16)18-5)10-11(3)7-2/h3,7,9-10H2,1-2,4-5H3
InChIKeyQQWJPBFOUPCPGP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds6

About dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate

dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate (PubChem CID 11196073) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate
PubChem CID11196073
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate
SMILESC=C(CC)CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-8-9-14(12(15)17-4,13(16)18-5)10-11(3)7-2/h3,7,9-10H2,1-2,4-5H3
InChIKeyQQWJPBFOUPCPGP-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate (CID 11196073) is dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate is C=C(CC)CC(CC#CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate?
The InChIKey is QQWJPBFOUPCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-8-9-14(12(15)17-4,13(16)18-5)10-11(3)7-2/h3,7,9-10H2,1-2,4-5H3.
What are the key properties of dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate?
dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-(2-methylidenebutyl)propanedioate is sourced from PubChem (CID 11196073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).