[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate

C10H14O4 — CID 134889940

IUPAC[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate
SMILESC#CC(/C=C/C(OC)OC)OC(C)=O
InChIInChI=1S/C10H14O4/c1-5-9(14-8(2)11)6-7-10(12-3)13-4/h1,6-7,9-10H,2-4H3/b7-6+
InChIKeyMHKDDSIBWWLCDO-VOTSOKGWSA-N
MW198.22 g/mol
LogP0.73
Rot. Bonds5

About [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate

[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate (PubChem CID 134889940) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate
PubChem CID134889940
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate
SMILESC#CC(/C=C/C(OC)OC)OC(C)=O
InChIInChI=1S/C10H14O4/c1-5-9(14-8(2)11)6-7-10(12-3)13-4/h1,6-7,9-10H,2-4H3/b7-6+
InChIKeyMHKDDSIBWWLCDO-VOTSOKGWSA-N
XLogP0.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 10820750
CID 10820750
CID 10534854
CID 10534854
CID 11063342
CID 11063342
CID 102129901
CID 102129901
CID 134964605
CID 134964605
CID 178339504
CID 178339504
CID 23086931
CID 23086931
CID 57205443
CID 57205443
CID 74016470
CID 74016470
CID 89307981
CID 89307981
CID 4616846
CID 4616846
CID 6165220
CID 6165220

Frequently Asked Questions

What is the IUPAC name of [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate?
The IUPAC name of [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate (CID 134889940) is [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate?
The canonical SMILES for [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate is C#CC(/C=C/C(OC)OC)OC(C)=O.
What is the InChIKey of [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate?
The InChIKey is MHKDDSIBWWLCDO-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-9(14-8(2)11)6-7-10(12-3)13-4/h1,6-7,9-10H,2-4H3/b7-6+.
What are the key properties of [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate?
[(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate has a molecular weight of 198.22 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,6-dimethoxyhex-4-en-1-yn-3-yl] acetate is sourced from PubChem (CID 134889940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).