2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate

C19H34O3 — CID 87815815

IUPAC2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate
SMILESCC(C)C1CCC(CC(C)(C)C(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H34O3/c1-13(2)15-10-8-14(9-11-15)12-19(6,7)17(21)22-16(20)18(3,4)5/h13-15H,8-12H2,1-7H3
InChIKeyULJTXGTXAYXWQR-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.98
Rot. Bonds4

About 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate

2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate (PubChem CID 87815815) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate
PubChem CID87815815
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate
SMILESCC(C)C1CCC(CC(C)(C)C(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H34O3/c1-13(2)15-10-8-14(9-11-15)12-19(6,7)17(21)22-16(20)18(3,4)5/h13-15H,8-12H2,1-7H3
InChIKeyULJTXGTXAYXWQR-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate?
The IUPAC name of 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate (CID 87815815) is 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate?
The canonical SMILES for 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate is CC(C)C1CCC(CC(C)(C)C(=O)OC(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate?
The InChIKey is ULJTXGTXAYXWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-13(2)15-10-8-14(9-11-15)12-19(6,7)17(21)22-16(20)18(3,4)5/h13-15H,8-12H2,1-7H3.
What are the key properties of 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate?
2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate has a molecular weight of 310.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 2,2-dimethyl-3-(4-propan-2-ylcyclohexyl)propanoate is sourced from PubChem (CID 87815815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).