[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate

C20H30O2 — CID 59475452

IUPAC[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate
SMILESC#CC1(OC(=O)C=C)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H30O2/c1-4-7-16-8-10-17(11-9-16)18-12-14-20(6-3,15-13-18)22-19(21)5-2/h3,5,16-18H,2,4,7-15H2,1H3
InChIKeyOWGJHJMBFYUVQR-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.88
Rot. Bonds5

About [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate

[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate (PubChem CID 59475452) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate
PubChem CID59475452
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate
SMILESC#CC1(OC(=O)C=C)CCC(C2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H30O2/c1-4-7-16-8-10-17(11-9-16)18-12-14-20(6-3,15-13-18)22-19(21)5-2/h3,5,16-18H,2,4,7-15H2,1H3
InChIKeyOWGJHJMBFYUVQR-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane
CID 59309304
4-[1-[4-[1-(4-prop-2-enoyloxybutoxy)-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxybutyl prop-2-enoate
CID 89069472
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
CID 89075363
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
1-bromo-4-[2-[1-[8-[1-[2-(4-bromophenyl)ethynyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene;1-bromo-4-iodobenzene;dichloropalladium;1-ethynyl-1-[8-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexane;[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate;iodocopper;methane;[2-[2-[4-[2-[1-[8-[1-[2-[4-[2-[1-prop-2-enoyloxy-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate;bis(triphenylphosphane)
CID 158171768
N-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enamide
CID 134246443
4-(2-methylprop-2-enoyloxy)butyl 4-propylcyclohexane-1-carboxylate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(4-propylcyclohexyl)cyclohexyl]ethyl 2-methylprop-2-enoate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-propylcyclohexane-1-carboxylate;2-[1-(2-prop-2-enoyloxyethyl)-4-(4-propylcyclohexyl)cyclohexyl]ethyl prop-2-enoate;2-[1-(2-prop-2-enoyloxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162094296
ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
CID 142208121

Frequently Asked Questions

What is the IUPAC name of [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate?
The IUPAC name of [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate (CID 59475452) is [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate is C#CC1(OC(=O)C=C)CCC(C2CCC(CCC)CC2)CC1.
What is the InChIKey of [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate?
The InChIKey is OWGJHJMBFYUVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-7-16-8-10-17(11-9-16)18-12-14-20(6-3,15-13-18)22-19(21)5-2/h3,5,16-18H,2,4,7-15H2,1H3.
What are the key properties of [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate?
[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 59475452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).