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

C13H18O5 — CID 101422253

IUPACethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
SMILESC=CCC(CC#CCOC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-8-11(12(14)17-5-2)9-6-7-10-18-13(15)16-3/h4,11H,1,5,8-10H2,2-3H3
InChIKeyBGWXEMYNGDXYCO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.92
Rot. Bonds6

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

ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate (PubChem CID 101422253) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate.

Molecular Properties

Compound Nameethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
PubChem CID101422253
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
SMILESC=CCC(CC#CCOC(=O)OC)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-4-8-11(12(14)17-5-2)9-6-7-10-18-13(15)16-3/h4,11H,1,5,8-10H2,2-3H3
InChIKeyBGWXEMYNGDXYCO-UHFFFAOYSA-N
XLogP1.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
CID 58689526
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
4-bromobut-2-ynyl methyl carbonate
CID 10910712
ethyl methyl carbonate;prop-2-enyl hydrogen carbonate
CID 174592666
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
CID 175269376
CID 175269376
ethanol;ethyl methyl carbonate
CID 161101393
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The IUPAC name of ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate (CID 101422253) is ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate.
What is the SMILES notation for ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The canonical SMILES for ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate is C=CCC(CC#CCOC(=O)OC)C(=O)OCC.
What is the InChIKey of ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
The InChIKey is BGWXEMYNGDXYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-8-11(12(14)17-5-2)9-6-7-10-18-13(15)16-3/h4,11H,1,5,8-10H2,2-3H3.
What are the key properties of ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate?
ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate has a molecular weight of 254.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate is sourced from PubChem (CID 101422253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).