oxan-2-ylmethyl (4E)-hexa-2,4-dienoate

C12H18O3 — CID 78788988

IUPACoxan-2-ylmethyl (4E)-hexa-2,4-dienoate
SMILESC/C=C/C=CC(=O)OCC1CCCCO1
InChIInChI=1S/C12H18O3/c1-2-3-4-8-12(13)15-10-11-7-5-6-9-14-11/h2-4,8,11H,5-7,9-10H2,1H3/b3-2+,8-4?
InChIKeyGWVKLGASNRGPSV-ZDSFVJFVSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds4

About oxan-2-ylmethyl (4E)-hexa-2,4-dienoate

oxan-2-ylmethyl (4E)-hexa-2,4-dienoate (PubChem CID 78788988) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is oxan-2-ylmethyl (4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (4E)-hexa-2,4-dienoate
PubChem CID78788988
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameoxan-2-ylmethyl (4E)-hexa-2,4-dienoate
SMILESC/C=C/C=CC(=O)OCC1CCCCO1
InChIInChI=1S/C12H18O3/c1-2-3-4-8-12(13)15-10-11-7-5-6-9-14-11/h2-4,8,11H,5-7,9-10H2,1H3/b3-2+,8-4?
InChIKeyGWVKLGASNRGPSV-ZDSFVJFVSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

oxan-2-ylmethyl 3-aminobut-2-enoate
CID 67941955
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxan-2-ylmethyl 2-amino-3-hydroxypropanoate
CID 61279858
oxetan-2-ylmethyl prop-2-enoate
CID 23067256

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (4E)-hexa-2,4-dienoate?
The IUPAC name of oxan-2-ylmethyl (4E)-hexa-2,4-dienoate (CID 78788988) is oxan-2-ylmethyl (4E)-hexa-2,4-dienoate.
What is the SMILES notation for oxan-2-ylmethyl (4E)-hexa-2,4-dienoate?
The canonical SMILES for oxan-2-ylmethyl (4E)-hexa-2,4-dienoate is C/C=C/C=CC(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl (4E)-hexa-2,4-dienoate?
The InChIKey is GWVKLGASNRGPSV-ZDSFVJFVSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-8-12(13)15-10-11-7-5-6-9-14-11/h2-4,8,11H,5-7,9-10H2,1H3/b3-2+,8-4?.
What are the key properties of oxan-2-ylmethyl (4E)-hexa-2,4-dienoate?
oxan-2-ylmethyl (4E)-hexa-2,4-dienoate has a molecular weight of 210.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (4E)-hexa-2,4-dienoate is sourced from PubChem (CID 78788988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).