3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate

C20H32O3 — CID 176944051

IUPAC3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
SMILESCC(CCOC(=O)c1ccc(C(C)C)cc1)OCCC(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(2)17-7-9-18(10-8-17)19(21)23-13-11-16(3)22-14-12-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyVPYJEMHBVNFZGQ-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.20
Rot. Bonds8

About 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate

3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate (PubChem CID 176944051) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
PubChem CID176944051
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
SMILESCC(CCOC(=O)c1ccc(C(C)C)cc1)OCCC(C)(C)C
InChIInChI=1S/C20H32O3/c1-15(2)17-7-9-18(10-8-17)19(21)23-13-11-16(3)22-14-12-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3
InChIKeyVPYJEMHBVNFZGQ-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 66234093
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750
bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
CID 71202814
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
1-[(2-methylpropan-2-yl)oxy]propan-2-yl 4-propan-2-ylbenzenecarboperoxoate
CID 173267995
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate?
The IUPAC name of 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate (CID 176944051) is 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate?
The canonical SMILES for 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate is CC(CCOC(=O)c1ccc(C(C)C)cc1)OCCC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate?
The InChIKey is VPYJEMHBVNFZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)17-7-9-18(10-8-17)19(21)23-13-11-16(3)22-14-12-20(4,5)6/h7-10,15-16H,11-14H2,1-6H3.
What are the key properties of 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate?
3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate has a molecular weight of 320.47 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 176944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).