ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate

C28H52O4 — CID 54187846

IUPACethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1
InChIKeyPGIYSSJJJAMCBK-SSYAZFEXSA-N
MW452.72 g/mol
LogP8.28
Rot. Bonds20

About ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate

ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate (PubChem CID 54187846) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
PubChem CID54187846
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Nameethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
SMILESCCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC
InChIInChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1
InChIKeyPGIYSSJJJAMCBK-SSYAZFEXSA-N
XLogP8.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.28
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,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 163027578
Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
CID 134954844
ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162398863
methyl 6-[(2R)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162410977
Methyl 6-(6-oxooxan-2-yl)cyclohepta-1,3,5-triene-1-carboxylate
CID 162411739
Ethyl 3-((ethoxycarbonyl)oxy)cyclohex-1-ene-1-carboxylate
CID 172418801
(2S)-4-[(E,3S)-11-iodo-3-(methoxymethoxy)undec-10-enyl]-2-methyl-2H-furan-5-one
CID 10694197
(8S)-8-(methoxymethoxy)-10-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]decanal
CID 10781411
(4R)-4-(oxan-2-yloxy)-2-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
CID 12884309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The IUPAC name of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate (CID 54187846) is ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate.
What is the SMILES notation for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The canonical SMILES for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate is CCCCCCCCCCCCCC=C(CCC(CC)O[C@@H]1CCCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
The InChIKey is PGIYSSJJJAMCBK-SSYAZFEXSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-25(28(29)30-6-3)22-23-26(5-2)32-27-21-18-19-24-31-27/h20,26-27H,4-19,21-24H2,1-3H3/t26?,27-/m1/s1.
What are the key properties of ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate?
ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate has a molecular weight of 452.72 g/mol, XLogP of 8.28, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate is sourced from PubChem (CID 54187846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).