3-butoxyphthalic acid

C12H14O5 — CID 12699998

IUPAC3-butoxyphthalic acid
SMILESCCCCOc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-3-7-17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-6H,2-3,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyQPFBMSRTTJUMHT-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.26
Rot. Bonds6

About 3-butoxyphthalic acid

3-butoxyphthalic acid (PubChem CID 12699998) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-butoxyphthalic acid.

Molecular Properties

Compound Name3-butoxyphthalic acid
PubChem CID12699998
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-butoxyphthalic acid
SMILESCCCCOc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O5/c1-2-3-7-17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-6H,2-3,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyQPFBMSRTTJUMHT-UHFFFAOYSA-N
XLogP2.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxyphthalic acid?
The IUPAC name of 3-butoxyphthalic acid (CID 12699998) is 3-butoxyphthalic acid.
What is the SMILES notation for 3-butoxyphthalic acid?
The canonical SMILES for 3-butoxyphthalic acid is CCCCOc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-butoxyphthalic acid?
The InChIKey is QPFBMSRTTJUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-3-7-17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-6H,2-3,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-butoxyphthalic acid?
3-butoxyphthalic acid has a molecular weight of 238.24 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyphthalic acid is sourced from PubChem (CID 12699998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).