propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate

C21H36O2 — CID 67864368

IUPACpropyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
SMILESCCCOC(=O)/C=C/C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21(22)23-16-4-2/h10,15,17-20H,3-9,11-14,16H2,1-2H3/b15-10+
InChIKeyGJOCTBVQDOFFPZ-XNTDXEJSSA-N
MW320.52 g/mol
LogP5.91
Rot. Bonds7

About propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate

propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate (PubChem CID 67864368) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
PubChem CID67864368
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namepropyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
SMILESCCCOC(=O)/C=C/C1CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21(22)23-16-4-2/h10,15,17-20H,3-9,11-14,16H2,1-2H3/b15-10+
InChIKeyGJOCTBVQDOFFPZ-XNTDXEJSSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014
propyl (E)-3-cyclohexylprop-2-enoate
CID 10750409
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
(E)-3-(4-butylcyclohexyl)prop-2-enoic acid
CID 156501265
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
3-(4-pentylcyclohexyl)prop-2-enoic acid
CID 54567282
6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 13039671
1-[(1E)-buta-1,3-dienyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22915763
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate?
The IUPAC name of propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate (CID 67864368) is propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate is CCCOC(=O)/C=C/C1CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate?
The InChIKey is GJOCTBVQDOFFPZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-17-6-11-19(12-7-17)20-13-8-18(9-14-20)10-15-21(22)23-16-4-2/h10,15,17-20H,3-9,11-14,16H2,1-2H3/b15-10+.
What are the key properties of propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate?
propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate has a molecular weight of 320.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 67864368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).