4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol

C49H78O3 — CID 159280590

IUPAC4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
SMILESCCCCCC1CCC(C2CCC(c3ccc(O)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(OCCCO)cc3)CC2)CC1
InChIInChI=1S/C26H42O2.C23H36O/c1-2-3-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-20-5-19-27;1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h15-18,21-24,27H,2-14,19-20H2,1H3;14-21,24H,2-13H2,1H3
InChIKeyKYWCNASCWNQZKB-UHFFFAOYSA-N
MW715.16 g/mol
LogP14.16
Rot. Bonds16

About 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol

4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol (PubChem CID 159280590) has the molecular formula C49H78O3 and a molecular weight of 715.16 g/mol. Its IUPAC name is 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
PubChem CID159280590
Molecular FormulaC49H78O3
Molecular Weight715.16 g/mol
Exact Mass714.60
IUPAC Name4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
SMILESCCCCCC1CCC(C2CCC(c3ccc(O)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(OCCCO)cc3)CC2)CC1
InChIInChI=1S/C26H42O2.C23H36O/c1-2-3-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-20-5-19-27;1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h15-18,21-24,27H,2-14,19-20H2,1H3;14-21,24H,2-13H2,1H3
InChIKeyKYWCNASCWNQZKB-UHFFFAOYSA-N
XLogP14.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.16
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol with MolForge

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Related Compounds

8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837099
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol?
The IUPAC name of 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol (CID 159280590) is 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol.
What is the SMILES notation for 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol?
The canonical SMILES for 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol is CCCCCC1CCC(C2CCC(c3ccc(O)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(OCCCO)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol?
The InChIKey is KYWCNASCWNQZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2.C23H36O/c1-2-3-4-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)28-20-5-19-27;1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h15-18,21-24,27H,2-14,19-20H2,1H3;14-21,24H,2-13H2,1H3.
What are the key properties of 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol?
4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol has a molecular weight of 715.16 g/mol, XLogP of 14.16, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol is sourced from PubChem (CID 159280590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).