2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C28H46O4 — CID 23624906

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCC1OCC(C)(C)CO1
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)30-23-22-27-31-24-28(2,3)25-32-27/h8-9,11-12,14-15,17-18,27H,4-7,10,13,16,19-25H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyLUOSPTFXHTWCME-GKFVBPDJSA-N
MW446.67 g/mol
LogP7.46
Rot. Bonds17

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 23624906) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID23624906
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCC1OCC(C)(C)CO1
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)30-23-22-27-31-24-28(2,3)25-32-27/h8-9,11-12,14-15,17-18,27H,4-7,10,13,16,19-25H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
InChIKeyLUOSPTFXHTWCME-GKFVBPDJSA-N
XLogP7.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
butyl undec-5-enoate
CID 123460322
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 23624906) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCC1OCC(C)(C)CO1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is LUOSPTFXHTWCME-GKFVBPDJSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)30-23-22-27-31-24-28(2,3)25-32-27/h8-9,11-12,14-15,17-18,27H,4-7,10,13,16,19-25H2,1-3H3/b9-8-,12-11-,15-14-,18-17-.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 446.67 g/mol, XLogP of 7.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 23624906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).