11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene

C27H54O4 — CID 162392525

IUPAC11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene
SMILESCCCCCCCOC(CCCCCCCCC=COCOC)OCCCCCCC
InChIInChI=1S/C27H54O4/c1-4-6-8-15-20-24-30-27(31-25-21-16-9-7-5-2)22-18-14-12-10-11-13-17-19-23-29-26-28-3/h19,23,27H,4-18,20-22,24-26H2,1-3H3
InChIKeyVLGXYWMFIDQLBN-UHFFFAOYSA-N
MW442.73 g/mol
LogP8.54
Rot. Bonds26

About 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene

11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene (PubChem CID 162392525) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene.

Molecular Properties

Compound Name11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene
PubChem CID162392525
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene
SMILESCCCCCCCOC(CCCCCCCCC=COCOC)OCCCCCCC
InChIInChI=1S/C27H54O4/c1-4-6-8-15-20-24-30-27(31-25-21-16-9-7-5-2)22-18-14-12-10-11-13-17-19-23-29-26-28-3/h19,23,27H,4-18,20-22,24-26H2,1-3H3
InChIKeyVLGXYWMFIDQLBN-UHFFFAOYSA-N
XLogP8.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(methoxymethoxy)-1-nonoxyhept-6-enoxy]nonane
CID 162392344
7,7-diheptoxy-1-(methoxymethoxy)hept-1-ene
CID 162392781
9,9-dihexoxy-1-(methoxymethoxy)non-1-ene
CID 162392647
1-(methoxymethoxy)-17,17-di(nonoxy)heptadec-1-ene
CID 163205855
7,7-dihexoxy-1-(methoxymethoxy)hept-1-ene
CID 162392753
12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
CID 163205820
1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163206012
12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
CID 163205535
14,14-dipentoxy-1-(propoxymethoxy)tetradec-1-ene
CID 163205523
1-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
CID 162392537
11,11-diethoxy-1-(methoxymethoxy)undec-1-ene
CID 162392533

Frequently Asked Questions

What is the IUPAC name of 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene?
The IUPAC name of 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene (CID 162392525) is 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene.
What is the SMILES notation for 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene?
The canonical SMILES for 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene is CCCCCCCOC(CCCCCCCCC=COCOC)OCCCCCCC.
What is the InChIKey of 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene?
The InChIKey is VLGXYWMFIDQLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-6-8-15-20-24-30-27(31-25-21-16-9-7-5-2)22-18-14-12-10-11-13-17-19-23-29-26-28-3/h19,23,27H,4-18,20-22,24-26H2,1-3H3.
What are the key properties of 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene?
11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene has a molecular weight of 442.73 g/mol, XLogP of 8.54, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diheptoxy-1-(methoxymethoxy)undec-1-ene is sourced from PubChem (CID 162392525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).