carbonic acid;ethyl 2-propylbenzoate

C13H18O5 — CID 174721035

IUPACcarbonic acid;ethyl 2-propylbenzoate
SMILESCCCc1ccccc1C(=O)OCC.O=C(O)O
InChIInChI=1S/C12H16O2.CH2O3/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2;2-1(3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,2,3,4)
InChIKeyJFBFWDJPXKDCLA-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.04
Rot. Bonds4

About carbonic acid;ethyl 2-propylbenzoate

carbonic acid;ethyl 2-propylbenzoate (PubChem CID 174721035) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is carbonic acid;ethyl 2-propylbenzoate.

Molecular Properties

Compound Namecarbonic acid;ethyl 2-propylbenzoate
PubChem CID174721035
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namecarbonic acid;ethyl 2-propylbenzoate
SMILESCCCc1ccccc1C(=O)OCC.O=C(O)O
InChIInChI=1S/C12H16O2.CH2O3/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2;2-1(3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,2,3,4)
InChIKeyJFBFWDJPXKDCLA-UHFFFAOYSA-N
XLogP3.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-propylbenzoate
CID 60835647
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
butyl 2-propylbenzoate
CID 20558593
octyl 2-propylbenzoate
CID 20558589
methane;methyl 2-propylbenzoate
CID 167647144
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
2-hexoxyethyl 2-propylbenzoate
CID 140608686
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
CID 126959360
bis(2-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172807376

Frequently Asked Questions

What is the IUPAC name of carbonic acid;ethyl 2-propylbenzoate?
The IUPAC name of carbonic acid;ethyl 2-propylbenzoate (CID 174721035) is carbonic acid;ethyl 2-propylbenzoate.
What is the SMILES notation for carbonic acid;ethyl 2-propylbenzoate?
The canonical SMILES for carbonic acid;ethyl 2-propylbenzoate is CCCc1ccccc1C(=O)OCC.O=C(O)O.
What is the InChIKey of carbonic acid;ethyl 2-propylbenzoate?
The InChIKey is JFBFWDJPXKDCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.CH2O3/c1-3-7-10-8-5-6-9-11(10)12(13)14-4-2;2-1(3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;ethyl 2-propylbenzoate?
carbonic acid;ethyl 2-propylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;ethyl 2-propylbenzoate is sourced from PubChem (CID 174721035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).