dec-2-en-4,6-diynyl 3-methylbut-2-enoate

C15H18O2 — CID 74105498

IUPACdec-2-en-4,6-diynyl 3-methylbut-2-enoate
SMILESCCCC#CC#CC=CCOC(=O)C=C(C)C
InChIInChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,13H,4-5,12H2,1-3H3
InChIKeyPIRJHHJSBOJPNY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.86
Rot. Bonds4

About dec-2-en-4,6-diynyl 3-methylbut-2-enoate

dec-2-en-4,6-diynyl 3-methylbut-2-enoate (PubChem CID 74105498) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is dec-2-en-4,6-diynyl 3-methylbut-2-enoate.

Molecular Properties

Compound Namedec-2-en-4,6-diynyl 3-methylbut-2-enoate
PubChem CID74105498
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namedec-2-en-4,6-diynyl 3-methylbut-2-enoate
SMILESCCCC#CC#CC=CCOC(=O)C=C(C)C
InChIInChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,13H,4-5,12H2,1-3H3
InChIKeyPIRJHHJSBOJPNY-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dec-2-en-4,6-diynyl 3-methylbut-2-enoate?
The IUPAC name of dec-2-en-4,6-diynyl 3-methylbut-2-enoate (CID 74105498) is dec-2-en-4,6-diynyl 3-methylbut-2-enoate.
What is the SMILES notation for dec-2-en-4,6-diynyl 3-methylbut-2-enoate?
The canonical SMILES for dec-2-en-4,6-diynyl 3-methylbut-2-enoate is CCCC#CC#CC=CCOC(=O)C=C(C)C.
What is the InChIKey of dec-2-en-4,6-diynyl 3-methylbut-2-enoate?
The InChIKey is PIRJHHJSBOJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,13H,4-5,12H2,1-3H3.
What are the key properties of dec-2-en-4,6-diynyl 3-methylbut-2-enoate?
dec-2-en-4,6-diynyl 3-methylbut-2-enoate has a molecular weight of 230.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-en-4,6-diynyl 3-methylbut-2-enoate is sourced from PubChem (CID 74105498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).