3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid

C16H20O5 — CID 174970929

IUPAC3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid
SMILESCCCC1C(OCc2ccccc2)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O5/c1-2-6-12-13(9-16(12,14(17)18)15(19)20)21-10-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQSJSXJABOXZDTE-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.55
Rot. Bonds7

About 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid

3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid (PubChem CID 174970929) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid
PubChem CID174970929
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid
SMILESCCCC1C(OCc2ccccc2)CC1(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O5/c1-2-6-12-13(9-16(12,14(17)18)15(19)20)21-10-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyQSJSXJABOXZDTE-UHFFFAOYSA-N
XLogP2.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
1-cyano-4-phenylmethoxycyclohexane-1-carboxylic acid
CID 174811000
2-methyl-1-phenyl-3-phenylmethoxycyclobutan-1-ol
CID 172787553
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
1-(1-methoxyethenyl)-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 163720538
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
3-ethoxy-1-[methyl(phenylmethoxycarbonyl)amino]cyclobutane-1-carboxylic acid
CID 106822762

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid (CID 174970929) is 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid is CCCC1C(OCc2ccccc2)CC1(C(=O)O)C(=O)O.
What is the InChIKey of 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid?
The InChIKey is QSJSXJABOXZDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-6-12-13(9-16(12,14(17)18)15(19)20)21-10-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid?
3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-2-propylcyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 174970929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).