deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate

C15H16O2 — CID 53439483

IUPACdeca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate
SMILESCC=CC#CC#CC=CCOC(=O)C=C(C)C
InChIInChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,13H,12H2,1-3H3
InChIKeyOXMXWBHUENSAIH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.63
Rot. Bonds3

About deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate

deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate (PubChem CID 53439483) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate.

Molecular Properties

Compound Namedeca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate
PubChem CID53439483
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Namedeca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate
SMILESCC=CC#CC#CC=CCOC(=O)C=C(C)C
InChIInChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,13H,12H2,1-3H3
InChIKeyOXMXWBHUENSAIH-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.63
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 deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate?
The IUPAC name of deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate (CID 53439483) is deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate.
What is the SMILES notation for deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate?
The canonical SMILES for deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate is CC=CC#CC#CC=CCOC(=O)C=C(C)C.
What is the InChIKey of deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate?
The InChIKey is OXMXWBHUENSAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,13H,12H2,1-3H3.
What are the key properties of deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate?
deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deca-2,8-dien-4,6-diynyl 3-methylbut-2-enoate is sourced from PubChem (CID 53439483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).