[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate

C14H20O4 — CID 101273593

IUPAC[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate
SMILESC#CCC(C/C=C/C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H20O4/c1-5-7-9-14(8-6-2,10-17-12(3)15)11-18-13(4)16/h2,5,7H,8-11H2,1,3-4H3/b7-5+
InChIKeyOUIUSAUVDRDRLN-FNORWQNLSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds7

About [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate

[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate (PubChem CID 101273593) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate
PubChem CID101273593
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate
SMILESC#CCC(C/C=C/C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H20O4/c1-5-7-9-14(8-6-2,10-17-12(3)15)11-18-13(4)16/h2,5,7H,8-11H2,1,3-4H3/b7-5+
InChIKeyOUIUSAUVDRDRLN-FNORWQNLSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-allyl-2-(prop-2-ynyl)malonate
CID 10988319
diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 23246569
4,4-Bis(acetoxymethyl)-1,6-heptadiene
CID 10847638
Diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate
CID 11219327
diethyl 2-but-2-ynyl-2-[(Z)-pent-2-enyl]propanedioate
CID 11335000
diethyl 2-[(2E)-penta-2,4-dienyl]-2-prop-2-ynylpropanedioate
CID 24749324
Diethyl 2-prop-1-enyl-2-prop-2-ynylpropanedioate
CID 91553464
diethyl 2-but-2-ynyl-2-[(E)-hex-2-enyl]propanedioate
CID 100977379
tetraethyl (E)-dodec-6-en-1,11-diyne-3,3,8,8-tetracarboxylate
CID 101166468

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate?
The IUPAC name of [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate (CID 101273593) is [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate.
What is the SMILES notation for [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate?
The canonical SMILES for [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate is C#CCC(C/C=C/C)(COC(C)=O)COC(C)=O.
What is the InChIKey of [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate?
The InChIKey is OUIUSAUVDRDRLN-FNORWQNLSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-9-14(8-6-2,10-17-12(3)15)11-18-13(4)16/h2,5,7H,8-11H2,1,3-4H3/b7-5+.
What are the key properties of [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate?
[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate is sourced from PubChem (CID 101273593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).