ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate

C24H42O2 — CID 139659711

IUPACethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(CC/C=C/C2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C24H42O2/c1-3-5-6-9-20-12-14-21(15-13-20)10-7-8-11-22-16-18-23(19-17-22)24(25)26-4-2/h8,11,20-23H,3-7,9-10,12-19H2,1-2H3/b11-8+
InChIKeyUIWBXFDZHXSHRA-DHZHZOJOSA-N
MW362.60 g/mol
LogP7.08
Rot. Bonds10

About ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate

ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate (PubChem CID 139659711) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate
PubChem CID139659711
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Nameethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(CC/C=C/C2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C24H42O2/c1-3-5-6-9-20-12-14-21(15-13-20)10-7-8-11-22-16-18-23(19-17-22)24(25)26-4-2/h8,11,20-23H,3-7,9-10,12-19H2,1-2H3/b11-8+
InChIKeyUIWBXFDZHXSHRA-DHZHZOJOSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate (CID 139659711) is ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate is CCCCCC1CCC(CC/C=C/C2CCC(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is UIWBXFDZHXSHRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H42O2/c1-3-5-6-9-20-12-14-21(15-13-20)10-7-8-11-22-16-18-23(19-17-22)24(25)26-4-2/h8,11,20-23H,3-7,9-10,12-19H2,1-2H3/b11-8+.
What are the key properties of ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate?
ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 362.60 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139659711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).