[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate

C23H44O4 — CID 163668220

IUPAC[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(OC(O)COC(=O)C(C)(CCC(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C23H44O4/c1-8-23(7,19-12-10-9-11-13-19)27-20(24)16-26-21(25)22(6,18(4)5)15-14-17(2)3/h17-20,24H,8-16H2,1-7H3
InChIKeyJAGWBPOBEDHROZ-UHFFFAOYSA-N
MW384.60 g/mol
LogP5.71
Rot. Bonds11

About [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate

[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate (PubChem CID 163668220) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate
PubChem CID163668220
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(OC(O)COC(=O)C(C)(CCC(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C23H44O4/c1-8-23(7,19-12-10-9-11-13-19)27-20(24)16-26-21(25)22(6,18(4)5)15-14-17(2)3/h17-20,24H,8-16H2,1-7H3
InChIKeyJAGWBPOBEDHROZ-UHFFFAOYSA-N
XLogP5.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate (CID 163668220) is [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate is CCC(C)(OC(O)COC(=O)C(C)(CCC(C)C)C(C)C)C1CCCCC1.
What is the InChIKey of [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate?
The InChIKey is JAGWBPOBEDHROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-8-23(7,19-12-10-9-11-13-19)27-20(24)16-26-21(25)22(6,18(4)5)15-14-17(2)3/h17-20,24H,8-16H2,1-7H3.
What are the key properties of [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate?
[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate has a molecular weight of 384.60 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 163668220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).