ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate

C17H28O4 — CID 6477580

IUPACethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
SMILESCCCCC(=C/C(=O)OCC)/C=C/COC1CCCCO1
InChIInChI=1S/C17H28O4/c1-3-5-9-15(14-16(18)19-4-2)10-8-13-21-17-11-6-7-12-20-17/h8,10,14,17H,3-7,9,11-13H2,1-2H3/b10-8+,15-14-
InChIKeyAFCHUCZBASXBHE-XVEJLWQSSA-N
MW296.41 g/mol
LogP3.77
Rot. Bonds9

About ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate

ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate (PubChem CID 6477580) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
PubChem CID6477580
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
SMILESCCCCC(=C/C(=O)OCC)/C=C/COC1CCCCO1
InChIInChI=1S/C17H28O4/c1-3-5-9-15(14-16(18)19-4-2)10-8-13-21-17-11-6-7-12-20-17/h8,10,14,17H,3-7,9,11-13H2,1-2H3/b10-8+,15-14-
InChIKeyAFCHUCZBASXBHE-XVEJLWQSSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
ethyl (E)-7-methyl-8-tetrahydropyran-2-yloxy-oct-6-en-2-ynoate
CID 5387846
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
CID 10060672
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224
methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
CID 134830571
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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate?
The IUPAC name of ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate (CID 6477580) is ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate is CCCCC(=C/C(=O)OCC)/C=C/COC1CCCCO1.
What is the InChIKey of ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate?
The InChIKey is AFCHUCZBASXBHE-XVEJLWQSSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-9-15(14-16(18)19-4-2)10-8-13-21-17-11-6-7-12-20-17/h8,10,14,17H,3-7,9,11-13H2,1-2H3/b10-8+,15-14-.
What are the key properties of ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate?
ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate is sourced from PubChem (CID 6477580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).