3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane

C44H68O2 — CID 159804370

IUPAC3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOc1ccc(C2CCC3(CC2)CC2(CCC(c4ccc(OCCCCCCCCC)cc4)CC2)C3)cc1
InChIInChI=1S/C44H68O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h17-24,39-40H,3-16,25-36H2,1-2H3
InChIKeyMZAGXGXUDMPJMT-UHFFFAOYSA-N
MW629.03 g/mol
LogP13.73
Rot. Bonds20

About 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane

3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane (PubChem CID 159804370) has the molecular formula C44H68O2 and a molecular weight of 629.03 g/mol. Its IUPAC name is 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
PubChem CID159804370
Molecular FormulaC44H68O2
Molecular Weight629.03 g/mol
Exact Mass628.52
IUPAC Name3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOc1ccc(C2CCC3(CC2)CC2(CCC(c4ccc(OCCCCCCCCC)cc4)CC2)C3)cc1
InChIInChI=1S/C44H68O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h17-24,39-40H,3-16,25-36H2,1-2H3
InChIKeyMZAGXGXUDMPJMT-UHFFFAOYSA-N
XLogP13.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-octoxyphenyl)piperidine
CID 90176821
1-(4-fluoro-4-octylcyclohexyl)-4-octoxybenzene
CID 67859754
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane (CID 159804370) is 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCCOc1ccc(C2CCC3(CC2)CC2(CCC(c4ccc(OCCCCCCCCC)cc4)CC2)C3)cc1.
What is the InChIKey of 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is MZAGXGXUDMPJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h17-24,39-40H,3-16,25-36H2,1-2H3.
What are the key properties of 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 629.03 g/mol, XLogP of 13.73, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-nonoxyphenyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 159804370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).