[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate

C27H36O2 — CID 54128762

IUPAC[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
SMILESCCCC1CCC(C=CC#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C27H36O2/c1-3-6-22-11-13-23(14-12-22)7-4-5-8-24-15-19-26(20-16-24)29-27(28)25-17-9-21(2)10-18-25/h4,7,9-10,17-18,22-24,26H,3,6,11-16,19-20H2,1-2H3
InChIKeyNSUSUGXINWSVCS-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.88
Rot. Bonds5

About [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate

[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate (PubChem CID 54128762) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
PubChem CID54128762
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
SMILESCCCC1CCC(C=CC#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C27H36O2/c1-3-6-22-11-13-23(14-12-22)7-4-5-8-24-15-19-26(20-16-24)29-27(28)25-17-9-21(2)10-18-25/h4,7,9-10,17-18,22-24,26H,3,6,11-16,19-20H2,1-2H3
InChIKeyNSUSUGXINWSVCS-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate (CID 54128762) is [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate is CCCC1CCC(C=CC#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The InChIKey is NSUSUGXINWSVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-6-22-11-13-23(14-12-22)7-4-5-8-24-15-19-26(20-16-24)29-27(28)25-17-9-21(2)10-18-25/h4,7,9-10,17-18,22-24,26H,3,6,11-16,19-20H2,1-2H3.
What are the key properties of [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate has a molecular weight of 392.58 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate is sourced from PubChem (CID 54128762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).