CID 159634485

C43H110O2 — CID 159634485

IUPAC—
SMILESC.C1=CCCCCCOCCCCCCCC1.CC/C=C\CCCCCOCCCCCCCC/C=C\CCCCCCCC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C27H52O.C15H28O.CH4.13H2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-10-8-6-4-2;1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1;;;;;;;;;;;;;;/h6,8,14-15H,3-5,7,9-13,16-27H2,1-2H3;2,4H,1,3,5-15H2;1H4;13*1H/b8-6-,15-14-;;;;;;;;;;;;;;;/i;;;13*1+1D
InChIKeyMPOGHNUHCDBNIO-JDEKRSIGSA-N
MW685.51 g/mol
LogP18.27
Rot. Bonds23

About CID 159634485

CID 159634485 (PubChem CID 159634485) has the molecular formula C43H110O2 and a molecular weight of 685.51 g/mol.

Molecular Properties

Compound NameCID 159634485
PubChem CID159634485
Molecular FormulaC43H110O2
Molecular Weight685.51 g/mol
Exact Mass685.01
IUPAC Name—
SMILESC.C1=CCCCCCOCCCCCCCC1.CC/C=C\CCCCCOCCCCCCCC/C=C\CCCCCCCC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C27H52O.C15H28O.CH4.13H2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-10-8-6-4-2;1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1;;;;;;;;;;;;;;/h6,8,14-15H,3-5,7,9-13,16-27H2,1-2H3;2,4H,1,3,5-15H2;1H4;13*1H/b8-6-,15-14-;;;;;;;;;;;;;;;/i;;;13*1+1D
InChIKeyMPOGHNUHCDBNIO-JDEKRSIGSA-N
XLogP18.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.51
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-butoxybutane;oxane
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1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
1-undec-4-enoxyundec-4-ene
CID 91358832
CID 163900496
CID 163900496
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
1,4-dioxane;1-pentoxypentane
CID 174356603
octacos-3-ene
CID 54171253
(E)-octadec-3-ene
CID 5365984
(3Z,11Z)-heptadeca-3,11-diene
CID 91750518
(Z)-tridec-3-ene
CID 5362711
(E)-nonacos-3-ene
CID 22172230

Frequently Asked Questions

What is the IUPAC name of CID 159634485?
The IUPAC name of CID 159634485 (CID 159634485) is not available.
What is the SMILES notation for CID 159634485?
The canonical SMILES for CID 159634485 is C.C1=CCCCCCOCCCCCCCC1.CC/C=C\CCCCCOCCCCCCCC/C=C\CCCCCCCC.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 159634485?
The InChIKey is MPOGHNUHCDBNIO-JDEKRSIGSA-N. The full InChI is InChI=1S/C27H52O.C15H28O.CH4.13H2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-28-26-24-22-20-10-8-6-4-2;1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1;;;;;;;;;;;;;;/h6,8,14-15H,3-5,7,9-13,16-27H2,1-2H3;2,4H,1,3,5-15H2;1H4;13*1H/b8-6-,15-14-;;;;;;;;;;;;;;;/i;;;13*1+1D.
What are the key properties of CID 159634485?
CID 159634485 has a molecular weight of 685.51 g/mol, XLogP of 18.27, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159634485 is sourced from PubChem (CID 159634485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).