5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane

C33H48O3 — CID 19834815

IUPAC5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
SMILESC=CCCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C33H48O3/c1-4-6-8-10-11-12-14-16-28-25-34-33(35-26-28)31-19-17-29(18-20-31)30-21-23-32(24-22-30)36-27(3)15-13-9-7-5-2/h4,17-24,27-28,33H,1,5-16,25-26H2,2-3H3
InChIKeyLJSQHMIPBWSDAB-UHFFFAOYSA-N
MW492.74 g/mol
LogP9.67
Rot. Bonds17

About 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane

5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane (PubChem CID 19834815) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
PubChem CID19834815
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
SMILESC=CCCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C33H48O3/c1-4-6-8-10-11-12-14-16-28-25-34-33(35-26-28)31-19-17-29(18-20-31)30-21-23-32(24-22-30)36-27(3)15-13-9-7-5-2/h4,17-24,27-28,33H,1,5-16,25-26H2,2-3H3
InChIKeyLJSQHMIPBWSDAB-UHFFFAOYSA-N
XLogP9.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
CID 101009957

Frequently Asked Questions

What is the IUPAC name of 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane (CID 19834815) is 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane is C=CCCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1.
What is the InChIKey of 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane?
The InChIKey is LJSQHMIPBWSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-4-6-8-10-11-12-14-16-28-25-34-33(35-26-28)31-19-17-29(18-20-31)30-21-23-32(24-22-30)36-27(3)15-13-9-7-5-2/h4,17-24,27-28,33H,1,5-16,25-26H2,2-3H3.
What are the key properties of 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane?
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane has a molecular weight of 492.74 g/mol, XLogP of 9.67, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 19834815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).