cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

C20H38O2 — CID 144924273

IUPACcyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)C(C)C(C(=O)OC1CCCCC1)C(C)(C)CC
InChIInChI=1S/C20H38O2/c1-8-19(4,5)15(3)17(20(6,7)9-2)18(21)22-16-13-11-10-12-14-16/h15-17H,8-14H2,1-7H3
InChIKeyQDZYEHZYTGCNBE-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.99
Rot. Bonds7

About cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate

cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 144924273) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Namecyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID144924273
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namecyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)C(C)C(C(=O)OC1CCCCC1)C(C)(C)CC
InChIInChI=1S/C20H38O2/c1-8-19(4,5)15(3)17(20(6,7)9-2)18(21)22-16-13-11-10-12-14-16/h15-17H,8-14H2,1-7H3
InChIKeyQDZYEHZYTGCNBE-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 144924273) is cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)C(C)C(C(=O)OC1CCCCC1)C(C)(C)CC.
What is the InChIKey of cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is QDZYEHZYTGCNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-8-19(4,5)15(3)17(20(6,7)9-2)18(21)22-16-13-11-10-12-14-16/h15-17H,8-14H2,1-7H3.
What are the key properties of cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate?
cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 310.52 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 144924273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).