[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate

C32H46O5 — CID 57136920

IUPAC[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
SMILESCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C32H46O5/c1-4-6-7-8-9-10-13-26-23-35-32(36-24-26)28-16-20-30(21-17-28)37-31(33)27-14-18-29(19-15-27)34-22-11-12-25(3)5-2/h14-21,25-26,32H,4-13,22-24H2,1-3H3
InChIKeyKDUCVMFGYIXSLE-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.52
Rot. Bonds16

About [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate

[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate (PubChem CID 57136920) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate.

Molecular Properties

Compound Name[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
PubChem CID57136920
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
SMILESCCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCC(C)CC)cc3)cc2)OC1
InChIInChI=1S/C32H46O5/c1-4-6-7-8-9-10-13-26-23-35-32(36-24-26)28-16-20-30(21-17-28)37-31(33)27-14-18-29(19-15-27)34-22-11-12-25(3)5-2/h14-21,25-26,32H,4-13,22-24H2,1-3H3
InChIKeyKDUCVMFGYIXSLE-UHFFFAOYSA-N
XLogP8.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.52
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-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate?
The IUPAC name of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate (CID 57136920) is [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate.
What is the SMILES notation for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate?
The canonical SMILES for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate is CCCCCCCCC1COC(c2ccc(OC(=O)c3ccc(OCCCC(C)CC)cc3)cc2)OC1.
What is the InChIKey of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate?
The InChIKey is KDUCVMFGYIXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O5/c1-4-6-7-8-9-10-13-26-23-35-32(36-24-26)28-16-20-30(21-17-28)37-31(33)27-14-18-29(19-15-27)34-22-11-12-25(3)5-2/h14-21,25-26,32H,4-13,22-24H2,1-3H3.
What are the key properties of [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate?
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate has a molecular weight of 510.72 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate is sourced from PubChem (CID 57136920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).