(3-hydroxy-2,2-dimethylpentyl) benzoate

C14H20O3 — CID 23125992

IUPAC(3-hydroxy-2,2-dimethylpentyl) benzoate
SMILESCCC(O)C(C)(C)COC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-4-12(15)14(2,3)10-17-13(16)11-8-6-5-7-9-11/h5-9,12,15H,4,10H2,1-3H3
InChIKeyBDFMGIBENXUDED-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpentyl) benzoate

(3-hydroxy-2,2-dimethylpentyl) benzoate (PubChem CID 23125992) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpentyl) benzoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpentyl) benzoate
PubChem CID23125992
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3-hydroxy-2,2-dimethylpentyl) benzoate
SMILESCCC(O)C(C)(C)COC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-4-12(15)14(2,3)10-17-13(16)11-8-6-5-7-9-11/h5-9,12,15H,4,10H2,1-3H3
InChIKeyBDFMGIBENXUDED-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
2,2,4-trimethylpentyl benzoate
CID 146500869
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpentyl) benzoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpentyl) benzoate (CID 23125992) is (3-hydroxy-2,2-dimethylpentyl) benzoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpentyl) benzoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpentyl) benzoate is CCC(O)C(C)(C)COC(=O)c1ccccc1.
What is the InChIKey of (3-hydroxy-2,2-dimethylpentyl) benzoate?
The InChIKey is BDFMGIBENXUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-12(15)14(2,3)10-17-13(16)11-8-6-5-7-9-11/h5-9,12,15H,4,10H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpentyl) benzoate?
(3-hydroxy-2,2-dimethylpentyl) benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpentyl) benzoate is sourced from PubChem (CID 23125992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).