3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid

C14H18O4 — CID 63937445

IUPAC3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC1CCOCC1
InChIInChI=1S/C14H18O4/c1-9-7-11(14(15)16)8-10(2)13(9)18-12-3-5-17-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyOEJCMPDMCPLMMJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.56
Rot. Bonds3

About 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid

3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid (PubChem CID 63937445) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
PubChem CID63937445
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC1CCOCC1
InChIInChI=1S/C14H18O4/c1-9-7-11(14(15)16)8-10(2)13(9)18-12-3-5-17-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyOEJCMPDMCPLMMJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid (CID 63937445) is 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid is Cc1cc(C(=O)O)cc(C)c1OC1CCOCC1.
What is the InChIKey of 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid?
The InChIKey is OEJCMPDMCPLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-11(14(15)16)8-10(2)13(9)18-12-3-5-17-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid?
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 63937445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).