5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane

C30H42O3 — CID 18645079

IUPAC5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
SMILESC=CCCCCC1COC(c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C30H42O3/c1-4-6-8-10-12-24(3)33-29-20-18-27(19-21-29)26-14-16-28(17-15-26)30-31-22-25(23-32-30)13-11-9-7-5-2/h5,14-21,24-25,30H,2,4,6-13,22-23H2,1,3H3/t24-,25?,30?/m0/s1
InChIKeyQNAOIWRCVYEMMD-JTYFBONFSA-N
MW450.66 g/mol
LogP8.50
Rot. Bonds14

About 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane

5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane (PubChem CID 18645079) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
PubChem CID18645079
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
SMILESC=CCCCCC1COC(c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)OC1
InChIInChI=1S/C30H42O3/c1-4-6-8-10-12-24(3)33-29-20-18-27(19-21-29)26-14-16-28(17-15-26)30-31-22-25(23-32-30)13-11-9-7-5-2/h5,14-21,24-25,30H,2,4,6-13,22-23H2,1,3H3/t24-,25?,30?/m0/s1
InChIKeyQNAOIWRCVYEMMD-JTYFBONFSA-N
XLogP8.50
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 ≤ 58.50
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 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-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-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
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 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane (CID 18645079) is 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane is C=CCCCCC1COC(c2ccc(-c3ccc(O[C@@H](C)CCCCCC)cc3)cc2)OC1.
What is the InChIKey of 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane?
The InChIKey is QNAOIWRCVYEMMD-JTYFBONFSA-N. The full InChI is InChI=1S/C30H42O3/c1-4-6-8-10-12-24(3)33-29-20-18-27(19-21-29)26-14-16-28(17-15-26)30-31-22-25(23-32-30)13-11-9-7-5-2/h5,14-21,24-25,30H,2,4,6-13,22-23H2,1,3H3/t24-,25?,30?/m0/s1.
What are the key properties of 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane?
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane has a molecular weight of 450.66 g/mol, XLogP of 8.50, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 18645079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).