11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene

C31H54O2 — CID 6437125

IUPAC11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene
SMILESC=CCCCCCCCCC(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-22-31(32-25-23-29(6)20-16-18-27(2)3)33-26-24-30(7)21-17-19-28(4)5/h8,18-19,23-24,31H,1,9-17,20-22,25-26H2,2-7H3/b29-23+,30-24+
InChIKeyQBQQCPSBCXSFTA-HCTXVGCHSA-N
MW458.77 g/mol
LogP10.04
Rot. Bonds21

About 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene

11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene (PubChem CID 6437125) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene.

Molecular Properties

Compound Name11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene
PubChem CID6437125
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene
SMILESC=CCCCCCCCCC(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-22-31(32-25-23-29(6)20-16-18-27(2)3)33-26-24-30(7)21-17-19-28(4)5/h8,18-19,23-24,31H,1,9-17,20-22,25-26H2,2-7H3/b29-23+,30-24+
InChIKeyQBQQCPSBCXSFTA-HCTXVGCHSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-Hexadecadiene, 16,16-diethoxy-, (3Z,5Z)-
CID 13194926
1-Undecene, 11,11-bis(3,7-dimethyl-2,6-octadienyl)oxy-
CID 105593
((3,7-Dimethyl-2,6-octadienylidene)bis(oxy))bisisotridecane
CID 19693163
1-Undecene, 11,11-bis((3,7-dimethyl-6-octenyl)oxy)-
CID 105589
5-Hexadecene, 16,16-diethoxy-, (5Z)-
CID 6438017
3-Tetradecene, 14,14-diethoxy-, (3E)-
CID 6450367
(Z,E)-11,13-Hexadecadienal diethyl acetal
CID 87491154
(Z)-1,1-Diethoxytridec-2-ene
CID 6436386
1,1-Bis[(3,7-dimethyl-2,6-octadien-1-yl)oxy]nonane
CID 105592
Nonane, 1,1-bis[(3,7-dimethyl-2,6-octadien-1-yl)oxy]-
CID 6437124
5-Tetradecene, 14,14-diethoxy-, (5Z)-
CID 6438018
7-Hexadecene, 1,1-diethoxy-, (7Z)-
CID 6450382

Frequently Asked Questions

What is the IUPAC name of 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene?
The IUPAC name of 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene (CID 6437125) is 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene.
What is the SMILES notation for 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene?
The canonical SMILES for 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene is C=CCCCCCCCCC(OC/C=C(\C)CCC=C(C)C)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene?
The InChIKey is QBQQCPSBCXSFTA-HCTXVGCHSA-N. The full InChI is InChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-22-31(32-25-23-29(6)20-16-18-27(2)3)33-26-24-30(7)21-17-19-28(4)5/h8,18-19,23-24,31H,1,9-17,20-22,25-26H2,2-7H3/b29-23+,30-24+.
What are the key properties of 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene?
11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene has a molecular weight of 458.77 g/mol, XLogP of 10.04, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]undec-1-ene is sourced from PubChem (CID 6437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).