3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene

C26H46O2 — CID 176969550

IUPAC3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene
SMILESC=C=C(CCCCCCCC)OCC(CC)CC(=C=C)OC[C@@H](C)CCCC
InChIInChI=1S/C26H46O2/c1-7-12-14-15-16-17-19-25(10-4)28-22-24(9-3)20-26(11-5)27-21-23(6)18-13-8-2/h23-24H,4-5,7-9,12-22H2,1-3,6H3/t23-,24?/m0/s1
InChIKeyKVUBEPCEAFCSKW-UXMRNZNESA-N
MW390.65 g/mol
LogP8.35
Rot. Bonds19

About 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene

3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene (PubChem CID 176969550) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene.

Molecular Properties

Compound Name3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene
PubChem CID176969550
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene
SMILESC=C=C(CCCCCCCC)OCC(CC)CC(=C=C)OC[C@@H](C)CCCC
InChIInChI=1S/C26H46O2/c1-7-12-14-15-16-17-19-25(10-4)28-22-24(9-3)20-26(11-5)27-21-23(6)18-13-8-2/h23-24H,4-5,7-9,12-22H2,1-3,6H3/t23-,24?/m0/s1
InChIKeyKVUBEPCEAFCSKW-UXMRNZNESA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene?
The IUPAC name of 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene (CID 176969550) is 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene.
What is the SMILES notation for 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene?
The canonical SMILES for 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene is C=C=C(CCCCCCCC)OCC(CC)CC(=C=C)OC[C@@H](C)CCCC.
What is the InChIKey of 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene?
The InChIKey is KVUBEPCEAFCSKW-UXMRNZNESA-N. The full InChI is InChI=1S/C26H46O2/c1-7-12-14-15-16-17-19-25(10-4)28-22-24(9-3)20-26(11-5)27-21-23(6)18-13-8-2/h23-24H,4-5,7-9,12-22H2,1-3,6H3/t23-,24?/m0/s1.
What are the key properties of 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene?
3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene has a molecular weight of 390.65 g/mol, XLogP of 8.35, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[(2S)-2-methylhexoxy]hexa-4,5-dienoxy]undeca-1,2-diene is sourced from PubChem (CID 176969550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).