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

C14H24O4 — CID 12824066

IUPACethyl (E)-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/b12-11+
InChIKeySDNGDRRQBXYVSN-VAWYXSNFSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds7

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

ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate (PubChem CID 12824066) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate
PubChem CID12824066
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (E)-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/b12-11+
InChIKeySDNGDRRQBXYVSN-VAWYXSNFSA-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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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]tetrahydropyran
CID 10889987
Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
CID 162885463
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
CID 163026020
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
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
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
ethyl (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoate
CID 171813164

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate (CID 12824066) is ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate is CCOC(=O)/C=C(\C)CCCOC1CCCCO1.
What is the InChIKey of ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
The InChIKey is SDNGDRRQBXYVSN-VAWYXSNFSA-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/b12-11+.
What are the key properties of ethyl (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate?
ethyl (E)-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 (E)-3-methyl-6-(oxan-2-yloxy)hex-2-enoate is sourced from PubChem (CID 12824066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).