2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane

C30H42O3 — CID 19834737

IUPAC2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C30H42O3/c1-4-6-8-12-25-22-32-30(33-23-25)28-15-13-26(14-16-28)27-17-19-29(20-18-27)31-21-10-7-9-11-24(3)5-2/h4,13-20,24-25,30H,1,5-12,21-23H2,2-3H3
InChIKeyGDAOLTPAVIVXMM-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.36
Rot. Bonds14

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

2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane (PubChem CID 19834737) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
PubChem CID19834737
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C30H42O3/c1-4-6-8-12-25-22-32-30(33-23-25)28-15-13-26(14-16-28)27-17-19-29(20-18-27)31-21-10-7-9-11-24(3)5-2/h4,13-20,24-25,30H,1,5-12,21-23H2,2-3H3
InChIKeyGDAOLTPAVIVXMM-UHFFFAOYSA-N
XLogP8.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.36
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'}

Analyze 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
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-(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
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane (CID 19834737) is 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane is C=CCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane?
The InChIKey is GDAOLTPAVIVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-4-6-8-12-25-22-32-30(33-23-25)28-15-13-26(14-16-28)27-17-19-29(20-18-27)31-21-10-7-9-11-24(3)5-2/h4,13-20,24-25,30H,1,5-12,21-23H2,2-3H3.
What are the key properties of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane?
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane has a molecular weight of 450.66 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 19834737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).