1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene

C58H94O — CID 57252571

IUPAC1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
SMILESCCCCCCCC1CCC(C2CCC(C(OC(c3ccc(CCC)cc3)C3CCC(C4CCC(CCCCCCC)CC4)CC3)c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C58H94O/c1-5-9-11-13-15-19-47-21-29-49(30-22-47)51-37-41-55(42-38-51)57(53-33-25-45(17-7-3)26-34-53)59-58(54-35-27-46(18-8-4)28-36-54)56-43-39-52(40-44-56)50-31-23-48(24-32-50)20-16-14-12-10-6-2/h25-28,33-36,47-52,55-58H,5-24,29-32,37-44H2,1-4H3
InChIKeyVPJBECJXVDPQQK-UHFFFAOYSA-N
MW807.39 g/mol
LogP18.34
Rot. Bonds24

About 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene

1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene (PubChem CID 57252571) has the molecular formula C58H94O and a molecular weight of 807.39 g/mol. Its IUPAC name is 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
PubChem CID57252571
Molecular FormulaC58H94O
Molecular Weight807.39 g/mol
Exact Mass806.73
IUPAC Name1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
SMILESCCCCCCCC1CCC(C2CCC(C(OC(c3ccc(CCC)cc3)C3CCC(C4CCC(CCCCCCC)CC4)CC3)c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C58H94O/c1-5-9-11-13-15-19-47-21-29-49(30-22-47)51-37-41-55(42-38-51)57(53-33-25-45(17-7-3)26-34-53)59-58(54-35-27-46(18-8-4)28-36-54)56-43-39-52(40-44-56)50-31-23-48(24-32-50)20-16-14-12-10-6-2/h25-28,33-36,47-52,55-58H,5-24,29-32,37-44H2,1-4H3
InChIKeyVPJBECJXVDPQQK-UHFFFAOYSA-N
XLogP18.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.39
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene with MolForge

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Related Compounds

1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
CID 22089375
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylbenzene
CID 22089378
1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
CID 22089376
2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
CID 70426420
1-pentyl-4-[1-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 173303525
1-[[4-(4-decylcyclohexyl)cyclohexyl]-[[4-(4-decylcyclohexyl)cyclohexyl]-(2,3-difluorophenyl)methoxy]methyl]-2,3-difluorobenzene
CID 57036678
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene?
The IUPAC name of 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene (CID 57252571) is 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene.
What is the SMILES notation for 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene?
The canonical SMILES for 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene is CCCCCCCC1CCC(C2CCC(C(OC(c3ccc(CCC)cc3)C3CCC(C4CCC(CCCCCCC)CC4)CC3)c3ccc(CCC)cc3)CC2)CC1.
What is the InChIKey of 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene?
The InChIKey is VPJBECJXVDPQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94O/c1-5-9-11-13-15-19-47-21-29-49(30-22-47)51-37-41-55(42-38-51)57(53-33-25-45(17-7-3)26-34-53)59-58(54-35-27-46(18-8-4)28-36-54)56-43-39-52(40-44-56)50-31-23-48(24-32-50)20-16-14-12-10-6-2/h25-28,33-36,47-52,55-58H,5-24,29-32,37-44H2,1-4H3.
What are the key properties of 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene?
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene has a molecular weight of 807.39 g/mol, XLogP of 18.34, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene is sourced from PubChem (CID 57252571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).