[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate

C15H16O2 — CID 90470855

IUPAC[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
SMILESC/C=C\C#CC#C/C=C/COC(=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/b5-4-,11-10+
InChIKeyOXMXWBHUENSAIH-JWPKELMXSA-N
MW228.29 g/mol
LogP2.63
Rot. Bonds3

About [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate

[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate (PubChem CID 90470855) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
PubChem CID90470855
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
SMILESC/C=C\C#CC#C/C=C/COC(=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/b5-4-,11-10+
InChIKeyOXMXWBHUENSAIH-JWPKELMXSA-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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Related Compounds

but-2-enyl 3-methylbut-2-enoate
CID 57303003
methyl (2E,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 6475134
dec-2-en-4,6-diynyl acetate
CID 78385189
pentadeca-2,8,10-trien-4,6-diynyl acetate
CID 162933656
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
acetic acid;trideca-5,11-dien-7,9-diyne-1,3-diol
CID 71367022
methyl 10-(2-methylbut-2-enoxy)deca-2,8-dien-4,6-diynoate
CID 162896969
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
CID 163072313
9-(oxan-2-yl)nona-2,8-dien-4,6-diynyl acetate
CID 162900625

Frequently Asked Questions

What is the IUPAC name of [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate?
The IUPAC name of [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate (CID 90470855) is [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate?
The canonical SMILES for [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate is C/C=C\C#CC#C/C=C/COC(=O)C=C(C)C.
What is the InChIKey of [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate?
The InChIKey is OXMXWBHUENSAIH-JWPKELMXSA-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/b5-4-,11-10+.
What are the key properties of [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate?
[(2E,8Z)-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 [(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate is sourced from PubChem (CID 90470855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).