ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate

C15H20O6 — CID 101422254

IUPACethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
SMILESC=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-5-9-15(12(3)16,13(17)20-6-2)10-7-8-11-21-14(18)19-4/h5H,1,6,9-11H2,2-4H3
InChIKeyDEIYBFFILCNYNQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.88
Rot. Bonds7

About ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate

ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate (PubChem CID 101422254) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
PubChem CID101422254
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
SMILESC=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-5-9-15(12(3)16,13(17)20-6-2)10-7-8-11-21-14(18)19-4/h5H,1,6,9-11H2,2-4H3
InChIKeyDEIYBFFILCNYNQ-UHFFFAOYSA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
CID 58689526
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422253
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The IUPAC name of ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate (CID 101422254) is ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate.
What is the SMILES notation for ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The canonical SMILES for ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate is C=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The InChIKey is DEIYBFFILCNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-9-15(12(3)16,13(17)20-6-2)10-7-8-11-21-14(18)19-4/h5H,1,6,9-11H2,2-4H3.
What are the key properties of ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate has a molecular weight of 296.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate is sourced from PubChem (CID 101422254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).