(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate

C24H35NO3 — CID 19819454

IUPAC(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
SMILESCCCCCCC1(C#N)CCC(OC(=O)c2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C24H35NO3/c1-3-5-7-8-15-24(19-25)16-13-22(14-17-24)28-23(26)20-9-11-21(12-10-20)27-18-6-4-2/h9-12,22H,3-8,13-18H2,1-2H3
InChIKeyJURRSZJZLNPOCN-UHFFFAOYSA-N
MW385.55 g/mol
LogP6.45
Rot. Bonds11

About (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate

(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate (PubChem CID 19819454) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
PubChem CID19819454
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
SMILESCCCCCCC1(C#N)CCC(OC(=O)c2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C24H35NO3/c1-3-5-7-8-15-24(19-25)16-13-22(14-17-24)28-23(26)20-9-11-21(12-10-20)27-18-6-4-2/h9-12,22H,3-8,13-18H2,1-2H3
InChIKeyJURRSZJZLNPOCN-UHFFFAOYSA-N
XLogP6.45
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
CID 19979975
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-cyano-4-ethylcyclohexyl) 4-(4-propylcyclohexyl)benzoate
CID 615297

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate?
The IUPAC name of (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate (CID 19819454) is (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate.
What is the SMILES notation for (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate?
The canonical SMILES for (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate is CCCCCCC1(C#N)CCC(OC(=O)c2ccc(OCCCC)cc2)CC1.
What is the InChIKey of (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate?
The InChIKey is JURRSZJZLNPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-3-5-7-8-15-24(19-25)16-13-22(14-17-24)28-23(26)20-9-11-21(12-10-20)27-18-6-4-2/h9-12,22H,3-8,13-18H2,1-2H3.
What are the key properties of (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate?
(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate has a molecular weight of 385.55 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate is sourced from PubChem (CID 19819454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).