[(E,2S)-oct-3-en-2-yl] but-2-ynoate

C12H18O2 — CID 102214690

IUPAC[(E,2S)-oct-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H](C)/C=C/CCCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4,6-7H2,1-3H3/b10-8+/t11-/m0/s1
InChIKeyQQQXTLWHGKJEAC-UQSGXBNBSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds5

About [(E,2S)-oct-3-en-2-yl] but-2-ynoate

[(E,2S)-oct-3-en-2-yl] but-2-ynoate (PubChem CID 102214690) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(E,2S)-oct-3-en-2-yl] but-2-ynoate.

Molecular Properties

Compound Name[(E,2S)-oct-3-en-2-yl] but-2-ynoate
PubChem CID102214690
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(E,2S)-oct-3-en-2-yl] but-2-ynoate
SMILESCC#CC(=O)O[C@@H](C)/C=C/CCCC
InChIInChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4,6-7H2,1-3H3/b10-8+/t11-/m0/s1
InChIKeyQQQXTLWHGKJEAC-UQSGXBNBSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
oct-3-en-2-yl phenyl carbonate
CID 150709874
[(Z,2R)-pent-3-en-2-yl] hex-2-ynoate
CID 11148078
(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
trimethyl(oct-3-en-2-yloxy)silane
CID 531269
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249
(E)-3-methylnon-4-ene
CID 13082837
(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108
methyl (E)-3-methylnon-4-enoate
CID 14170346
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
trideca-3,7,11-trien-2-yl hydrogen carbonate
CID 87612578

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-oct-3-en-2-yl] but-2-ynoate?
The IUPAC name of [(E,2S)-oct-3-en-2-yl] but-2-ynoate (CID 102214690) is [(E,2S)-oct-3-en-2-yl] but-2-ynoate.
What is the SMILES notation for [(E,2S)-oct-3-en-2-yl] but-2-ynoate?
The canonical SMILES for [(E,2S)-oct-3-en-2-yl] but-2-ynoate is CC#CC(=O)O[C@@H](C)/C=C/CCCC.
What is the InChIKey of [(E,2S)-oct-3-en-2-yl] but-2-ynoate?
The InChIKey is QQQXTLWHGKJEAC-UQSGXBNBSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h8,10-11H,4,6-7H2,1-3H3/b10-8+/t11-/m0/s1.
What are the key properties of [(E,2S)-oct-3-en-2-yl] but-2-ynoate?
[(E,2S)-oct-3-en-2-yl] but-2-ynoate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-oct-3-en-2-yl] but-2-ynoate is sourced from PubChem (CID 102214690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).