ethane;methyl 4-formylbenzoate

C13H20O3 — CID 91069506

IUPACethane;methyl 4-formylbenzoate
SMILESCC.CC.COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H8O3.2C2H6/c1-12-9(11)8-4-2-7(6-10)3-5-8;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyMWDYHGMBELAKDZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.34
Rot. Bonds2

About ethane;methyl 4-formylbenzoate

ethane;methyl 4-formylbenzoate (PubChem CID 91069506) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethane;methyl 4-formylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-formylbenzoate
PubChem CID91069506
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethane;methyl 4-formylbenzoate
SMILESCC.CC.COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H8O3.2C2H6/c1-12-9(11)8-4-2-7(6-10)3-5-8;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyMWDYHGMBELAKDZ-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methylamino 4-formylbenzoate
CID 166845078
4-O-[4-[4-(4-formylbenzoyl)peroxyperoxycarbonylbenzoyl]peroxyperoxycarbonylbenzoyl]peroxy 1-O-methylperoxy benzene-1,4-dicarboperoxoate
CID 154937153
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
chloro 4-formylbenzoate
CID 54418752
4-formylbenzoic acid;methoxymethane
CID 145138975
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
CID 7669974
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
prop-1-en-2-yl 4-formylbenzoate
CID 11469547

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-formylbenzoate?
The IUPAC name of ethane;methyl 4-formylbenzoate (CID 91069506) is ethane;methyl 4-formylbenzoate.
What is the SMILES notation for ethane;methyl 4-formylbenzoate?
The canonical SMILES for ethane;methyl 4-formylbenzoate is CC.CC.COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of ethane;methyl 4-formylbenzoate?
The InChIKey is MWDYHGMBELAKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.2C2H6/c1-12-9(11)8-4-2-7(6-10)3-5-8;2*1-2/h2-6H,1H3;2*1-2H3.
What are the key properties of ethane;methyl 4-formylbenzoate?
ethane;methyl 4-formylbenzoate has a molecular weight of 224.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-formylbenzoate is sourced from PubChem (CID 91069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).