(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate

C24H36O4 — CID 164930068

IUPAC(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate
SMILESCCCCCc1cc(OCOC(=O)C(C)(C)C)c(C2C=CCCC2)c(O)c1C
InChIInChI=1S/C24H36O4/c1-6-7-9-14-19-15-20(27-16-28-23(26)24(3,4)5)21(22(25)17(19)2)18-12-10-8-11-13-18/h10,12,15,18,25H,6-9,11,13-14,16H2,1-5H3
InChIKeyPVGIBVYAJGEDKF-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.18
Rot. Bonds8

About (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate

(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate (PubChem CID 164930068) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate
PubChem CID164930068
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate
SMILESCCCCCc1cc(OCOC(=O)C(C)(C)C)c(C2C=CCCC2)c(O)c1C
InChIInChI=1S/C24H36O4/c1-6-7-9-14-19-15-20(27-16-28-23(26)24(3,4)5)21(22(25)17(19)2)18-12-10-8-11-13-18/h10,12,15,18,25H,6-9,11,13-14,16H2,1-5H3
InChIKeyPVGIBVYAJGEDKF-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate (CID 164930068) is (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate is CCCCCc1cc(OCOC(=O)C(C)(C)C)c(C2C=CCCC2)c(O)c1C.
What is the InChIKey of (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate?
The InChIKey is PVGIBVYAJGEDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-7-9-14-19-15-20(27-16-28-23(26)24(3,4)5)21(22(25)17(19)2)18-12-10-8-11-13-18/h10,12,15,18,25H,6-9,11,13-14,16H2,1-5H3.
What are the key properties of (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate?
(2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate has a molecular weight of 388.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohex-2-en-1-yl-3-hydroxy-4-methyl-5-pentylphenoxy)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164930068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).