(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate

C30H50O3 — CID 58240512

IUPAC(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C30H50O3/c1-3-5-7-8-9-10-11-12-13-15-25-32-28-21-23-29(24-22-28)33-30(31)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3
InChIKeyACNPRHZPTVJUFD-UHFFFAOYSA-N
MW458.73 g/mol
LogP9.28
Rot. Bonds18

About (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate

(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 58240512) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID58240512
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C30H50O3/c1-3-5-7-8-9-10-11-12-13-15-25-32-28-21-23-29(24-22-28)33-30(31)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3
InChIKeyACNPRHZPTVJUFD-UHFFFAOYSA-N
XLogP9.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
(4-pent-4-ynoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 101158431
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate (CID 58240512) is (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate is CCCCCCCCCCCCOc1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is ACNPRHZPTVJUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-3-5-7-8-9-10-11-12-13-15-25-32-28-21-23-29(24-22-28)33-30(31)27-19-17-26(18-20-27)16-14-6-4-2/h21-24,26-27H,3-20,25H2,1-2H3.
What are the key properties of (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate?
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 458.73 g/mol, XLogP of 9.28, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 58240512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).