[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate

C29H36O5 — CID 170841974

IUPAC[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate
SMILESC=CC(=O)O[C@@H](C)C[C@@H](C)Oc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C29H36O5/c1-5-22-7-9-23(10-8-22)24-11-15-27(16-12-24)34-29(31)25-13-17-26(18-14-25)32-20(3)19-21(4)33-28(30)6-2/h6,11-18,20-23H,2,5,7-10,19H2,1,3-4H3/t20-,21+,22?,23?/m1/s1
InChIKeyCIKVBLAPVXEVNF-VNAXIPGXSA-N
MW464.60 g/mol
LogP6.86
Rot. Bonds10

About [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate

[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate (PubChem CID 170841974) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate
PubChem CID170841974
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate
SMILESC=CC(=O)O[C@@H](C)C[C@@H](C)Oc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C29H36O5/c1-5-22-7-9-23(10-8-22)24-11-15-27(16-12-24)34-29(31)25-13-17-26(18-14-25)32-20(3)19-21(4)33-28(30)6-2/h6,11-18,20-23H,2,5,7-10,19H2,1,3-4H3/t20-,21+,22?,23?/m1/s1
InChIKeyCIKVBLAPVXEVNF-VNAXIPGXSA-N
XLogP6.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate?
The IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate (CID 170841974) is [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate?
The canonical SMILES for [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate is C=CC(=O)O[C@@H](C)C[C@@H](C)Oc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate?
The InChIKey is CIKVBLAPVXEVNF-VNAXIPGXSA-N. The full InChI is InChI=1S/C29H36O5/c1-5-22-7-9-23(10-8-22)24-11-15-27(16-12-24)34-29(31)25-13-17-26(18-14-25)32-20(3)19-21(4)33-28(30)6-2/h6,11-18,20-23H,2,5,7-10,19H2,1,3-4H3/t20-,21+,22?,23?/m1/s1.
What are the key properties of [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate?
[4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate has a molecular weight of 464.60 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylcyclohexyl)phenyl] 4-[(2R,4S)-4-prop-2-enoyloxypentan-2-yl]oxybenzoate is sourced from PubChem (CID 170841974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).