ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate

C23H34O4 — CID 71053663

IUPACethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate
SMILESCCCCOc1ccc(C(=O)C(CCC2CCCCC2)C(=O)OCC)cc1
InChIInChI=1S/C23H34O4/c1-3-5-17-27-20-14-12-19(13-15-20)22(24)21(23(25)26-4-2)16-11-18-9-7-6-8-10-18/h12-15,18,21H,3-11,16-17H2,1-2H3
InChIKeyMMSZELWCRAUNKB-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.59
Rot. Bonds11

About ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate

ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate (PubChem CID 71053663) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate
PubChem CID71053663
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nameethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate
SMILESCCCCOc1ccc(C(=O)C(CCC2CCCCC2)C(=O)OCC)cc1
InChIInChI=1S/C23H34O4/c1-3-5-17-27-20-14-12-19(13-15-20)22(24)21(23(25)26-4-2)16-11-18-9-7-6-8-10-18/h12-15,18,21H,3-11,16-17H2,1-2H3
InChIKeyMMSZELWCRAUNKB-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
2-cyclohexyl-1-(4-propoxyphenyl)ethanone
CID 12505088
[3-cyclopentyl-1-(4-propoxyphenyl)propyl]hydrazine
CID 105303675
4-(3-cyclohexylpropoxy)-2-ethoxycarbonylbutanoic acid
CID 54183825
[3-cyclohexyl-1-(4-ethoxyphenyl)propyl]hydrazine
CID 105300716
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
1-(4-butoxyphenyl)-2-cyclopentylethanamine
CID 105139075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate?
The IUPAC name of ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate (CID 71053663) is ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate.
What is the SMILES notation for ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate?
The canonical SMILES for ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate is CCCCOc1ccc(C(=O)C(CCC2CCCCC2)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate?
The InChIKey is MMSZELWCRAUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-5-17-27-20-14-12-19(13-15-20)22(24)21(23(25)26-4-2)16-11-18-9-7-6-8-10-18/h12-15,18,21H,3-11,16-17H2,1-2H3.
What are the key properties of ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate?
ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate has a molecular weight of 374.52 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate is sourced from PubChem (CID 71053663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).