6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate

C28H38O5 — CID 135232125

IUPAC6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc(O)cc(O)c3)cc2)CC1
InChIInChI=1S/C28H38O5/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)32-16-5-3-4-6-17-33-28(31)24-18-25(29)20-26(30)19-24/h12-15,18-22,29-30H,2-11,16-17H2,1H3
InChIKeyNIVFYRJJSXKACP-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.97
Rot. Bonds12

About 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate

6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate (PubChem CID 135232125) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
PubChem CID135232125
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate
SMILESCCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc(O)cc(O)c3)cc2)CC1
InChIInChI=1S/C28H38O5/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)32-16-5-3-4-6-17-33-28(31)24-18-25(29)20-26(30)19-24/h12-15,18-22,29-30H,2-11,16-17H2,1H3
InChIKeyNIVFYRJJSXKACP-UHFFFAOYSA-N
XLogP6.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dinitrobenzoate
CID 139674276
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate?
The IUPAC name of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate (CID 135232125) is 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate.
What is the SMILES notation for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate?
The canonical SMILES for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate is CCCC1CCC(c2ccc(OCCCCCCOC(=O)c3cc(O)cc(O)c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate?
The InChIKey is NIVFYRJJSXKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-2-7-21-8-10-22(11-9-21)23-12-14-27(15-13-23)32-16-5-3-4-6-17-33-28(31)24-18-25(29)20-26(30)19-24/h12-15,18-22,29-30H,2-11,16-17H2,1H3.
What are the key properties of 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate?
6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate has a molecular weight of 454.61 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-propylcyclohexyl)phenoxy]hexyl 3,5-dihydroxybenzoate is sourced from PubChem (CID 135232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).