1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

C19H32O2 — CID 59805445

IUPAC1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3
InChIKeyDQIMOTWCSHZATB-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.96
Rot. Bonds5

About 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 59805445) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID59805445
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3
InChIKeyDQIMOTWCSHZATB-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (CID 59805445) is 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is DQIMOTWCSHZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 292.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 59805445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).