4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate

C19H38O3 — CID 89177245

IUPAC4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC[C@@H](C)OCCC(C)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O3/c1-10-14(2)21-12-11-15(3)22-17(20)16(19(7,8)9)13-18(4,5)6/h14-16H,10-13H2,1-9H3/t14-,15?,16?/m1/s1
InChIKeyFGMCOMFCKVYEHP-QQFBHYJXSA-N
MW314.51 g/mol
LogP5.22
Rot. Bonds8

About 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate

4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 89177245) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID89177245
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC[C@@H](C)OCCC(C)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O3/c1-10-14(2)21-12-11-15(3)22-17(20)16(19(7,8)9)13-18(4,5)6/h14-16H,10-13H2,1-9H3/t14-,15?,16?/m1/s1
InChIKeyFGMCOMFCKVYEHP-QQFBHYJXSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate (CID 89177245) is 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate is CC[C@@H](C)OCCC(C)OC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is FGMCOMFCKVYEHP-QQFBHYJXSA-N. The full InChI is InChI=1S/C19H38O3/c1-10-14(2)21-12-11-15(3)22-17(20)16(19(7,8)9)13-18(4,5)6/h14-16H,10-13H2,1-9H3/t14-,15?,16?/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate?
4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 314.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]oxybutan-2-yl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 89177245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).