2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane

C36H54O3 — CID 19834757

IUPAC2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
SMILESC=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C36H54O3/c1-4-6-7-8-9-10-11-12-15-18-31-28-38-36(39-29-31)34-21-19-32(20-22-34)33-23-25-35(26-24-33)37-27-16-13-14-17-30(3)5-2/h4,19-26,30-31,36H,1,5-18,27-29H2,2-3H3
InChIKeyLYNJNRGMPAOLBD-UHFFFAOYSA-N
MW534.83 g/mol
LogP10.70
Rot. Bonds20

About 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane

2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane (PubChem CID 19834757) has the molecular formula C36H54O3 and a molecular weight of 534.83 g/mol. Its IUPAC name is 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
PubChem CID19834757
Molecular FormulaC36H54O3
Molecular Weight534.83 g/mol
Exact Mass534.41
IUPAC Name2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
SMILESC=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C36H54O3/c1-4-6-7-8-9-10-11-12-15-18-31-28-38-36(39-29-31)34-21-19-32(20-22-34)33-23-25-35(26-24-33)37-27-16-13-14-17-30(3)5-2/h4,19-26,30-31,36H,1,5-18,27-29H2,2-3H3
InChIKeyLYNJNRGMPAOLBD-UHFFFAOYSA-N
XLogP10.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 510.70
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-[(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
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
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
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-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
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane (CID 19834757) is 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane is C=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane?
The InChIKey is LYNJNRGMPAOLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O3/c1-4-6-7-8-9-10-11-12-15-18-31-28-38-36(39-29-31)34-21-19-32(20-22-34)33-23-25-35(26-24-33)37-27-16-13-14-17-30(3)5-2/h4,19-26,30-31,36H,1,5-18,27-29H2,2-3H3.
What are the key properties of 2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane?
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane has a molecular weight of 534.83 g/mol, XLogP of 10.70, 20 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-undec-10-enyl-1,3-dioxane is sourced from PubChem (CID 19834757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).