[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate

C113H148O8 — CID 14985155

IUPAC[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC(=O)OCC(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C113H148O8/c1-5-9-13-21-85-33-49-93(50-34-85)101-65-73-105(74-66-101)97-57-41-89(42-58-97)25-17-29-109(114)118-81-113(82-119-110(115)30-18-26-90-43-59-98(60-44-90)106-75-67-102(68-76-106)94-51-35-86(36-52-94)22-14-10-6-2,83-120-111(116)31-19-27-91-45-61-99(62-46-91)107-77-69-103(70-78-107)95-53-37-87(38-54-95)23-15-11-7-3)84-121-112(117)32-20-28-92-47-63-100(64-48-92)108-79-71-104(72-80-108)96-55-39-88(40-56-96)24-16-12-8-4/h41-48,57-80,85-88,93-96H,5-40,49-56,81-84H2,1-4H3
InChIKeyVIHQXZBKBWEKTH-UHFFFAOYSA-N
MW1634.42 g/mol
LogP30.32
Rot. Bonds48

About [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate

[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate (PubChem CID 14985155) has the molecular formula C113H148O8 and a molecular weight of 1634.42 g/mol. Its IUPAC name is [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate.

Molecular Properties

Compound Name[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
PubChem CID14985155
Molecular FormulaC113H148O8
Molecular Weight1634.42 g/mol
Exact Mass1633.12
IUPAC Name[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCCC(=O)OCC(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C113H148O8/c1-5-9-13-21-85-33-49-93(50-34-85)101-65-73-105(74-66-101)97-57-41-89(42-58-97)25-17-29-109(114)118-81-113(82-119-110(115)30-18-26-90-43-59-98(60-44-90)106-75-67-102(68-76-106)94-51-35-86(36-52-94)22-14-10-6-2,83-120-111(116)31-19-27-91-45-61-99(62-46-91)107-77-69-103(70-78-107)95-53-37-87(38-54-95)23-15-11-7-3)84-121-112(117)32-20-28-92-47-63-100(64-48-92)108-79-71-104(72-80-108)96-55-39-88(40-56-96)24-16-12-8-4/h41-48,57-80,85-88,93-96H,5-40,49-56,81-84H2,1-4H3
InChIKeyVIHQXZBKBWEKTH-UHFFFAOYSA-N
XLogP30.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001634.42
LogP ≤ 530.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate with MolForge

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Related Compounds

ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-heptyl-4-(4-methylphenyl)benzene;1-(4-hexylcyclohexyl)-4-methylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 161465847
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate?
The IUPAC name of [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate (CID 14985155) is [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate.
What is the SMILES notation for [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate?
The canonical SMILES for [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate is CCCCCC1CCC(c2ccc(-c3ccc(CCCC(=O)OCC(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)(COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)COC(=O)CCCc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)cc4)cc3)cc2)CC1.
What is the InChIKey of [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate?
The InChIKey is VIHQXZBKBWEKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H148O8/c1-5-9-13-21-85-33-49-93(50-34-85)101-65-73-105(74-66-101)97-57-41-89(42-58-97)25-17-29-109(114)118-81-113(82-119-110(115)30-18-26-90-43-59-98(60-44-90)106-75-67-102(68-76-106)94-51-35-86(36-52-94)22-14-10-6-2,83-120-111(116)31-19-27-91-45-61-99(62-46-91)107-77-69-103(70-78-107)95-53-37-87(38-54-95)23-15-11-7-3)84-121-112(117)32-20-28-92-47-63-100(64-48-92)108-79-71-104(72-80-108)96-55-39-88(40-56-96)24-16-12-8-4/h41-48,57-80,85-88,93-96H,5-40,49-56,81-84H2,1-4H3.
What are the key properties of [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate?
[3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate has a molecular weight of 1634.42 g/mol, XLogP of 30.32, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxy]-2,2-bis[4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoyloxymethyl]propyl] 4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butanoate is sourced from PubChem (CID 14985155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).