2-hydroxyethyl 4-butan-2-ylbenzoate

C13H18O3 — CID 116862879

IUPAC2-hydroxyethyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C13H18O3/c1-3-10(2)11-4-6-12(7-5-11)13(15)16-9-8-14/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyFAPKOFDJCINFHW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.35
Rot. Bonds5

About 2-hydroxyethyl 4-butan-2-ylbenzoate

2-hydroxyethyl 4-butan-2-ylbenzoate (PubChem CID 116862879) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxyethyl 4-butan-2-ylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-butan-2-ylbenzoate
PubChem CID116862879
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxyethyl 4-butan-2-ylbenzoate
SMILESCCC(C)c1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C13H18O3/c1-3-10(2)11-4-6-12(7-5-11)13(15)16-9-8-14/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyFAPKOFDJCINFHW-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

amino 4-butan-2-ylbenzoate
CID 89484351
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
2-[(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]ethyl 4-butan-2-ylbenzoate
CID 59779762
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
[2-(2,6-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 175615948
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
ethene;4-(2-hydroxyethoxycarbonyl)benzenecarboperoxoic acid
CID 161199390

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-butan-2-ylbenzoate?
The IUPAC name of 2-hydroxyethyl 4-butan-2-ylbenzoate (CID 116862879) is 2-hydroxyethyl 4-butan-2-ylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-butan-2-ylbenzoate?
The canonical SMILES for 2-hydroxyethyl 4-butan-2-ylbenzoate is CCC(C)c1ccc(C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-butan-2-ylbenzoate?
The InChIKey is FAPKOFDJCINFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10(2)11-4-6-12(7-5-11)13(15)16-9-8-14/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 2-hydroxyethyl 4-butan-2-ylbenzoate?
2-hydroxyethyl 4-butan-2-ylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-butan-2-ylbenzoate is sourced from PubChem (CID 116862879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).