3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid

C18H26O5 — CID 70183398

IUPAC3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(C(O)OC(=O)CC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H26O5/c1-17(2,3)12-7-11(8-13(9-12)18(4,5)6)16(22)23-15(21)10-14(19)20/h7-9,16,22H,10H2,1-6H3,(H,19,20)
InChIKeyMQWRWBCRXPGWMF-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.29
Rot. Bonds4

About 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid

3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid (PubChem CID 70183398) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
PubChem CID70183398
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(C(O)OC(=O)CC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C18H26O5/c1-17(2,3)12-7-11(8-13(9-12)18(4,5)6)16(22)23-15(21)10-14(19)20/h7-9,16,22H,10H2,1-6H3,(H,19,20)
InChIKeyMQWRWBCRXPGWMF-UHFFFAOYSA-N
XLogP3.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid (CID 70183398) is 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid is CC(C)(C)c1cc(C(O)OC(=O)CC(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid?
The InChIKey is MQWRWBCRXPGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-17(2,3)12-7-11(8-13(9-12)18(4,5)6)16(22)23-15(21)10-14(19)20/h7-9,16,22H,10H2,1-6H3,(H,19,20).
What are the key properties of 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid?
3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 70183398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).