(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate

C16H32O3 — CID 167328919

IUPAC(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(O)COC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-11(2)8-14(17)10-19-15(18)16(7,13(5)6)9-12(3)4/h11-14,17H,8-10H2,1-7H3
InChIKeySZYYKDZBJBYZGB-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.64
Rot. Bonds8

About (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate

(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 167328919) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID167328919
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(O)COC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C16H32O3/c1-11(2)8-14(17)10-19-15(18)16(7,13(5)6)9-12(3)4/h11-14,17H,8-10H2,1-7H3
InChIKeySZYYKDZBJBYZGB-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate (CID 167328919) is (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(O)COC(=O)C(C)(CC(C)C)C(C)C.
What is the InChIKey of (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is SZYYKDZBJBYZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-11(2)8-14(17)10-19-15(18)16(7,13(5)6)9-12(3)4/h11-14,17H,8-10H2,1-7H3.
What are the key properties of (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate?
(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 272.43 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 167328919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).