(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate

C13H26O3 — CID 174452396

IUPAC(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)CC(O)CC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-9(2)7-11(14)8-10(3)16-12(15)13(4,5)6/h9-11,14H,7-8H2,1-6H3
InChIKeyXHWPPTHSGQPCGQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.76
Rot. Bonds5

About (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate

(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate (PubChem CID 174452396) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
PubChem CID174452396
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)CC(O)CC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-9(2)7-11(14)8-10(3)16-12(15)13(4,5)6/h9-11,14H,7-8H2,1-6H3
InChIKeyXHWPPTHSGQPCGQ-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate (CID 174452396) is (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate is CC(C)CC(O)CC(C)OC(=O)C(C)(C)C.
What is the InChIKey of (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate?
The InChIKey is XHWPPTHSGQPCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-9(2)7-11(14)8-10(3)16-12(15)13(4,5)6/h9-11,14H,7-8H2,1-6H3.
What are the key properties of (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate?
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 230.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174452396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).