[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate

C24H42O4 — CID 71054434

IUPAC[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate
SMILESCC(C)=CC(C)(C(=O)OCC(=O)OC1(C)CCCCC1)C(C)CCC(C)(C)C
InChIInChI=1S/C24H42O4/c1-18(2)16-24(8,19(3)12-15-22(4,5)6)21(26)27-17-20(25)28-23(7)13-10-9-11-14-23/h16,19H,9-15,17H2,1-8H3
InChIKeyXUSFHDJBTLHSTA-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.23
Rot. Bonds8

About [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate

[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate (PubChem CID 71054434) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate
PubChem CID71054434
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate
SMILESCC(C)=CC(C)(C(=O)OCC(=O)OC1(C)CCCCC1)C(C)CCC(C)(C)C
InChIInChI=1S/C24H42O4/c1-18(2)16-24(8,19(3)12-15-22(4,5)6)21(26)27-17-20(25)28-23(7)13-10-9-11-14-23/h16,19H,9-15,17H2,1-8H3
InChIKeyXUSFHDJBTLHSTA-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate?
The IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate (CID 71054434) is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate.
What is the SMILES notation for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate?
The canonical SMILES for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate is CC(C)=CC(C)(C(=O)OCC(=O)OC1(C)CCCCC1)C(C)CCC(C)(C)C.
What is the InChIKey of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate?
The InChIKey is XUSFHDJBTLHSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-18(2)16-24(8,19(3)12-15-22(4,5)6)21(26)27-17-20(25)28-23(7)13-10-9-11-14-23/h16,19H,9-15,17H2,1-8H3.
What are the key properties of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate?
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate has a molecular weight of 394.60 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,3,6,6-tetramethyl-2-(2-methylprop-1-enyl)heptanoate is sourced from PubChem (CID 71054434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).