[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate

C36H54O5 — CID 67900951

IUPAC[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
SMILESCCCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C36H54O5/c1-4-6-7-8-9-10-11-14-17-30-27-39-36(40-28-30)32-20-24-34(25-21-32)41-35(37)31-18-22-33(23-19-31)38-26-15-12-13-16-29(3)5-2/h18-25,29-30,36H,4-17,26-28H2,1-3H3
InChIKeyYMPWUYLQXJIVQU-UHFFFAOYSA-N
MW566.82 g/mol
LogP10.08
Rot. Bonds20

About [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate

[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate (PubChem CID 67900951) has the molecular formula C36H54O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate.

Molecular Properties

Compound Name[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
PubChem CID67900951
Molecular FormulaC36H54O5
Molecular Weight566.82 g/mol
Exact Mass566.40
IUPAC Name[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
SMILESCCCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C36H54O5/c1-4-6-7-8-9-10-11-14-17-30-27-39-36(40-28-30)32-20-24-34(25-21-32)41-35(37)31-18-22-33(23-19-31)38-26-15-12-13-16-29(3)5-2/h18-25,29-30,36H,4-17,26-28H2,1-3H3
InChIKeyYMPWUYLQXJIVQU-UHFFFAOYSA-N
XLogP10.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
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
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476

Frequently Asked Questions

What is the IUPAC name of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate?
The IUPAC name of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate (CID 67900951) is [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate.
What is the SMILES notation for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate?
The canonical SMILES for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate is CCCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCCCC(C)CC)cc3)cc2)OC1.
What is the InChIKey of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate?
The InChIKey is YMPWUYLQXJIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O5/c1-4-6-7-8-9-10-11-14-17-30-27-39-36(40-28-30)32-20-24-34(25-21-32)41-35(37)31-18-22-33(23-19-31)38-26-15-12-13-16-29(3)5-2/h18-25,29-30,36H,4-17,26-28H2,1-3H3.
What are the key properties of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate?
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate has a molecular weight of 566.82 g/mol, XLogP of 10.08, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate is sourced from PubChem (CID 67900951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).