3,4-bis(oxan-2-yl)phthalic acid

C18H22O6 — CID 19893202

IUPAC3,4-bis(oxan-2-yl)phthalic acid
SMILESO=C(O)c1ccc(C2CCCCO2)c(C2CCCCO2)c1C(=O)O
InChIInChI=1S/C18H22O6/c19-17(20)12-8-7-11(13-5-1-3-9-23-13)15(16(12)18(21)22)14-6-2-4-10-24-14/h7-8,13-14H,1-6,9-10H2,(H,19,20)(H,21,22)
InChIKeyJDILCTCJLAMPTF-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.57
Rot. Bonds4

About 3,4-bis(oxan-2-yl)phthalic acid

3,4-bis(oxan-2-yl)phthalic acid (PubChem CID 19893202) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3,4-bis(oxan-2-yl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(oxan-2-yl)phthalic acid
PubChem CID19893202
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3,4-bis(oxan-2-yl)phthalic acid
SMILESO=C(O)c1ccc(C2CCCCO2)c(C2CCCCO2)c1C(=O)O
InChIInChI=1S/C18H22O6/c19-17(20)12-8-7-11(13-5-1-3-9-23-13)15(16(12)18(21)22)14-6-2-4-10-24-14/h7-8,13-14H,1-6,9-10H2,(H,19,20)(H,21,22)
InChIKeyJDILCTCJLAMPTF-UHFFFAOYSA-N
XLogP3.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-fluoro-2-(oxan-2-yl)phenyl]acetic acid
CID 146417244
2-cyclopentylterephthalic acid
CID 174865784
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
3-methylphthalic acid;2-propyloxane
CID 175171626
2-[(2R)-oxan-2-yl]phenol
CID 92978074
5-(oxan-2-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 115033796
methyl 3-hydroxy-4-(oxan-2-yl)benzoate
CID 14046868
3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
CID 105490287
3-cyclopentylphthalic acid;phthalic acid
CID 70581040
5-fluoro-3-(oxan-2-yl)quinoline-8-carboxylic acid
CID 145287553
4-methyl-2-(oxan-2-yl)pyrimidine-5-carboxylic acid
CID 165448964
2-methoxy-4-(oxan-2-ylmethoxymethyl)benzoic acid
CID 106793954

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(oxan-2-yl)phthalic acid?
The IUPAC name of 3,4-bis(oxan-2-yl)phthalic acid (CID 19893202) is 3,4-bis(oxan-2-yl)phthalic acid.
What is the SMILES notation for 3,4-bis(oxan-2-yl)phthalic acid?
The canonical SMILES for 3,4-bis(oxan-2-yl)phthalic acid is O=C(O)c1ccc(C2CCCCO2)c(C2CCCCO2)c1C(=O)O.
What is the InChIKey of 3,4-bis(oxan-2-yl)phthalic acid?
The InChIKey is JDILCTCJLAMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c19-17(20)12-8-7-11(13-5-1-3-9-23-13)15(16(12)18(21)22)14-6-2-4-10-24-14/h7-8,13-14H,1-6,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 3,4-bis(oxan-2-yl)phthalic acid?
3,4-bis(oxan-2-yl)phthalic acid has a molecular weight of 334.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(oxan-2-yl)phthalic acid is sourced from PubChem (CID 19893202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).