2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane

C34H52O3 — CID 22842982

IUPAC2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)OC1
InChIInChI=1S/C34H52O3/c1-4-6-7-8-9-10-13-16-29-26-36-34(37-27-29)32-19-17-30(18-20-32)31-21-23-33(24-22-31)35-25-14-11-12-15-28(3)5-2/h17-24,28-29,34H,4-16,25-27H2,1-3H3/t28-,29?,34?/m0/s1
InChIKeyQURZMDXMZQLIQZ-VJVUOHSHSA-N
MW508.79 g/mol
LogP10.14
Rot. Bonds18

About 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane

2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane (PubChem CID 22842982) has the molecular formula C34H52O3 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
PubChem CID22842982
Molecular FormulaC34H52O3
Molecular Weight508.79 g/mol
Exact Mass508.39
IUPAC Name2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
SMILESCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)OC1
InChIInChI=1S/C34H52O3/c1-4-6-7-8-9-10-13-16-29-26-36-34(37-27-29)32-19-17-30(18-20-32)31-21-23-33(24-22-31)35-25-14-11-12-15-28(3)5-2/h17-24,28-29,34H,4-16,25-27H2,1-3H3/t28-,29?,34?/m0/s1
InChIKeyQURZMDXMZQLIQZ-VJVUOHSHSA-N
XLogP10.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane (CID 22842982) is 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane is CCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)cc3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane?
The InChIKey is QURZMDXMZQLIQZ-VJVUOHSHSA-N. The full InChI is InChI=1S/C34H52O3/c1-4-6-7-8-9-10-13-16-29-26-36-34(37-27-29)32-19-17-30(18-20-32)31-21-23-33(24-22-31)35-25-14-11-12-15-28(3)5-2/h17-24,28-29,34H,4-16,25-27H2,1-3H3/t28-,29?,34?/m0/s1.
What are the key properties of 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane?
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane has a molecular weight of 508.79 g/mol, XLogP of 10.14, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane is sourced from PubChem (CID 22842982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).