(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate

C17H30O5 — CID 174235200

IUPAC(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate
SMILESCC=C(C)C(=O)OCC(C)(C)C(=O)OC(CO)CC(C)(C)C
InChIInChI=1S/C17H30O5/c1-8-12(2)14(19)21-11-17(6,7)15(20)22-13(10-18)9-16(3,4)5/h8,13,18H,9-11H2,1-7H3
InChIKeyISHKSRSAXVNISL-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.86
Rot. Bonds7

About (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate

(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate (PubChem CID 174235200) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate.

Molecular Properties

Compound Name(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate
PubChem CID174235200
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate
SMILESCC=C(C)C(=O)OCC(C)(C)C(=O)OC(CO)CC(C)(C)C
InChIInChI=1S/C17H30O5/c1-8-12(2)14(19)21-11-17(6,7)15(20)22-13(10-18)9-16(3,4)5/h8,13,18H,9-11H2,1-7H3
InChIKeyISHKSRSAXVNISL-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate?
The IUPAC name of (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate (CID 174235200) is (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate.
What is the SMILES notation for (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate?
The canonical SMILES for (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate is CC=C(C)C(=O)OCC(C)(C)C(=O)OC(CO)CC(C)(C)C.
What is the InChIKey of (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate?
The InChIKey is ISHKSRSAXVNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-8-12(2)14(19)21-11-17(6,7)15(20)22-13(10-18)9-16(3,4)5/h8,13,18H,9-11H2,1-7H3.
What are the key properties of (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate?
(1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate has a molecular weight of 314.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate is sourced from PubChem (CID 174235200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).