(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate

C14H28O3 — CID 90336510

IUPAC(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC(C)(C)C)OC(C)C
InChIInChI=1S/C14H28O3/c1-8-11(4)13(15)17-12(16-10(2)3)9-14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyGHYYCDHWQXKQGO-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.76
Rot. Bonds6

About (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate

(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate (PubChem CID 90336510) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
PubChem CID90336510
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC(C)(C)C)OC(C)C
InChIInChI=1S/C14H28O3/c1-8-11(4)13(15)17-12(16-10(2)3)9-14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyGHYYCDHWQXKQGO-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate?
The IUPAC name of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate (CID 90336510) is (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate.
What is the SMILES notation for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate?
The canonical SMILES for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate is CCC(C)C(=O)OC(CC(C)(C)C)OC(C)C.
What is the InChIKey of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate?
The InChIKey is GHYYCDHWQXKQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-8-11(4)13(15)17-12(16-10(2)3)9-14(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate?
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate has a molecular weight of 244.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate is sourced from PubChem (CID 90336510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).