ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate

C14H24O4 — CID 54300011

IUPACethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate
SMILESCCOC(=O)C=C(C)CCCOC1CCCCO1
InChIInChI=1S/C14H24O4/c1-3-16-13(15)11-12(2)7-6-10-18-14-8-4-5-9-17-14/h11,14H,3-10H2,1-2H3
InChIKeySDNGDRRQBXYVSN-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds7

About ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate

ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate (PubChem CID 54300011) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate
PubChem CID54300011
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate
SMILESCCOC(=O)C=C(C)CCCOC1CCCCO1
InChIInChI=1S/C14H24O4/c1-3-16-13(15)11-12(2)7-6-10-18-14-8-4-5-9-17-14/h11,14H,3-10H2,1-2H3
InChIKeySDNGDRRQBXYVSN-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The IUPAC name of ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate (CID 54300011) is ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate.
What is the SMILES notation for ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The canonical SMILES for ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate is CCOC(=O)C=C(C)CCCOC1CCCCO1.
What is the InChIKey of ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The InChIKey is SDNGDRRQBXYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-16-13(15)11-12(2)7-6-10-18-14-8-4-5-9-17-14/h11,14H,3-10H2,1-2H3.
What are the key properties of ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-(oxan-2-yloxy)hex-2-enoate is sourced from PubChem (CID 54300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).