2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane

C32H46O3 — CID 19834759

IUPAC2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
SMILESC=CCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C32H46O3/c1-4-6-8-10-11-13-15-27-24-33-32(34-25-27)30-18-16-28(17-19-30)29-20-22-31(23-21-29)35-26(3)14-12-9-7-5-2/h4,16-23,26-27,32H,1,5-15,24-25H2,2-3H3
InChIKeyAMDSFQFIZHZHIP-UHFFFAOYSA-N
MW478.72 g/mol
LogP9.28
Rot. Bonds16

About 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane

2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane (PubChem CID 19834759) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
PubChem CID19834759
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
SMILESC=CCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C32H46O3/c1-4-6-8-10-11-13-15-27-24-33-32(34-25-27)30-18-16-28(17-19-30)29-20-22-31(23-21-29)35-26(3)14-12-9-7-5-2/h4,16-23,26-27,32H,1,5-15,24-25H2,2-3H3
InChIKeyAMDSFQFIZHZHIP-UHFFFAOYSA-N
XLogP9.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 59.28
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

5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
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 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane (CID 19834759) is 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane is C=CCCCCCCC1COC(c2ccc(-c3ccc(OC(C)CCCCCC)cc3)cc2)OC1.
What is the InChIKey of 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane?
The InChIKey is AMDSFQFIZHZHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O3/c1-4-6-8-10-11-13-15-27-24-33-32(34-25-27)30-18-16-28(17-19-30)29-20-22-31(23-21-29)35-26(3)14-12-9-7-5-2/h4,16-23,26-27,32H,1,5-15,24-25H2,2-3H3.
What are the key properties of 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane?
2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane has a molecular weight of 478.72 g/mol, XLogP of 9.28, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane is sourced from PubChem (CID 19834759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).