butanoic acid;3-methoxybenzaldehyde

C12H16O4 — CID 143463014

IUPACbutanoic acid;3-methoxybenzaldehyde
SMILESCCCC(=O)O.COc1cccc(C=O)c1
InChIInChI=1S/C8H8O2.C4H8O2/c1-10-8-4-2-3-7(5-8)6-9;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H,5,6)
InChIKeyCJFGKHXEEQXNSU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.38
Rot. Bonds4

About butanoic acid;3-methoxybenzaldehyde

butanoic acid;3-methoxybenzaldehyde (PubChem CID 143463014) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is butanoic acid;3-methoxybenzaldehyde.

Molecular Properties

Compound Namebutanoic acid;3-methoxybenzaldehyde
PubChem CID143463014
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebutanoic acid;3-methoxybenzaldehyde
SMILESCCCC(=O)O.COc1cccc(C=O)c1
InChIInChI=1S/C8H8O2.C4H8O2/c1-10-8-4-2-3-7(5-8)6-9;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H,5,6)
InChIKeyCJFGKHXEEQXNSU-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
3-(trideuterio(113C)methoxy)benzaldehyde
CID 165416828
3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde
CID 126595640
(3-formylphenyl) 2-methoxyacetate
CID 39199878
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
3-butoxybenzaldehyde;ethane
CID 91380350
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
4-ethyl-3-[(E)-2-(3-methoxyphenyl)ethenyl]hex-3-enoic acid
CID 135033927

Frequently Asked Questions

What is the IUPAC name of butanoic acid;3-methoxybenzaldehyde?
The IUPAC name of butanoic acid;3-methoxybenzaldehyde (CID 143463014) is butanoic acid;3-methoxybenzaldehyde.
What is the SMILES notation for butanoic acid;3-methoxybenzaldehyde?
The canonical SMILES for butanoic acid;3-methoxybenzaldehyde is CCCC(=O)O.COc1cccc(C=O)c1.
What is the InChIKey of butanoic acid;3-methoxybenzaldehyde?
The InChIKey is CJFGKHXEEQXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H8O2/c1-10-8-4-2-3-7(5-8)6-9;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;3-methoxybenzaldehyde?
butanoic acid;3-methoxybenzaldehyde has a molecular weight of 224.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;3-methoxybenzaldehyde is sourced from PubChem (CID 143463014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).