ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate

C17H30O4 — CID 57408676

IUPACethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/C(C)CC)CCCOC1CCCCO1
InChIInChI=1S/C17H30O4/c1-4-14(3)13-15(17(18)19-5-2)9-8-12-21-16-10-6-7-11-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+
InChIKeyWNFRLEFTPPLALE-FYWRMAATSA-N
MW298.42 g/mol
LogP3.85
Rot. Bonds9

About ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate

ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate (PubChem CID 57408676) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate
PubChem CID57408676
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/C(C)CC)CCCOC1CCCCO1
InChIInChI=1S/C17H30O4/c1-4-14(3)13-15(17(18)19-5-2)9-8-12-21-16-10-6-7-11-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+
InChIKeyWNFRLEFTPPLALE-FYWRMAATSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
CID 162885463
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
CID 171813164
methyl (1R,5R,6Z)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
CID 44241606
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
CID 134859999
methyl (2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 134972652
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate?
The IUPAC name of ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate (CID 57408676) is ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate?
The canonical SMILES for ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate is CCOC(=O)/C(=C/C(C)CC)CCCOC1CCCCO1.
What is the InChIKey of ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate?
The InChIKey is WNFRLEFTPPLALE-FYWRMAATSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-14(3)13-15(17(18)19-5-2)9-8-12-21-16-10-6-7-11-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+.
What are the key properties of ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate?
ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate is sourced from PubChem (CID 57408676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).