(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid

C30H52N2O2 — CID 173240971

IUPAC(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.[N-]=[N+]=C1/C=C(/C2=CCCCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C22H36N2.C8H16O2/c23-24-22-18-14-10-6-5-9-13-17-21(19-22)20-15-11-7-3-1-2-4-8-12-16-20;1-3-5-6-7(4-2)8(9)10/h15,19H,1-14,16-18H2;7H,3-6H2,1-2H3,(H,9,10)/b20-15?,21-19+;
InChIKeyJVDYJFIYUCKXDS-QOTRNHFLSA-N
MW472.76 g/mol
LogP9.46
Rot. Bonds6

About (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid

(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid (PubChem CID 173240971) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid.

Molecular Properties

Compound Name(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid
PubChem CID173240971
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Name(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.[N-]=[N+]=C1/C=C(/C2=CCCCCCCCCC2)CCCCCCCC1
InChIInChI=1S/C22H36N2.C8H16O2/c23-24-22-18-14-10-6-5-9-13-17-21(19-22)20-15-11-7-3-1-2-4-8-12-16-20;1-3-5-6-7(4-2)8(9)10/h15,19H,1-14,16-18H2;7H,3-6H2,1-2H3,(H,9,10)/b20-15?,21-19+;
InChIKeyJVDYJFIYUCKXDS-QOTRNHFLSA-N
XLogP9.46
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
1-(cyclohepten-1-yl)-3-ethylheptan-2-one
CID 91557900
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-ethylhexanoic acid;toluene
CID 67379128
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
2-ethylhexanoic acid;hexadecane
CID 174408772

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid?
The IUPAC name of (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid (CID 173240971) is (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid.
What is the SMILES notation for (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid?
The canonical SMILES for (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid is CCCCC(CC)C(=O)O.[N-]=[N+]=C1/C=C(/C2=CCCCCCCCCC2)CCCCCCCC1.
What is the InChIKey of (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid?
The InChIKey is JVDYJFIYUCKXDS-QOTRNHFLSA-N. The full InChI is InChI=1S/C22H36N2.C8H16O2/c23-24-22-18-14-10-6-5-9-13-17-21(19-22)20-15-11-7-3-1-2-4-8-12-16-20;1-3-5-6-7(4-2)8(9)10/h15,19H,1-14,16-18H2;7H,3-6H2,1-2H3,(H,9,10)/b20-15?,21-19+;.
What are the key properties of (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid?
(1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid has a molecular weight of 472.76 g/mol, XLogP of 9.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(cycloundecen-1-yl)-3-diazocycloundecene;2-ethylhexanoic acid is sourced from PubChem (CID 173240971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).