(4-formylphenyl) 4-butylcyclohexane-1-carboxylate

C18H24O3 — CID 15681123

IUPAC(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C=O)cc2)CC1
InChIInChI=1S/C18H24O3/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h7-8,11-14,16H,2-6,9-10H2,1H3
InChIKeyZUSTUSZSJPEVRI-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.40
Rot. Bonds6

About (4-formylphenyl) 4-butylcyclohexane-1-carboxylate

(4-formylphenyl) 4-butylcyclohexane-1-carboxylate (PubChem CID 15681123) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4-formylphenyl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
PubChem CID15681123
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C=O)cc2)CC1
InChIInChI=1S/C18H24O3/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h7-8,11-14,16H,2-6,9-10H2,1H3
InChIKeyZUSTUSZSJPEVRI-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (4-formylphenyl) 4-butylcyclohexane-1-carboxylate (CID 15681123) is (4-formylphenyl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-formylphenyl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (4-formylphenyl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(C=O)cc2)CC1.
What is the InChIKey of (4-formylphenyl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is ZUSTUSZSJPEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h7-8,11-14,16H,2-6,9-10H2,1H3.
What are the key properties of (4-formylphenyl) 4-butylcyclohexane-1-carboxylate?
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 15681123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).