3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid

C18H26O4 — CID 122185440

IUPAC3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C18H26O4/c1-2-21-17(12-18(19)20)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyHLZBFPAQQMOWQD-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.20
Rot. Bonds8

About 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid

3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid (PubChem CID 122185440) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid
PubChem CID122185440
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C18H26O4/c1-2-21-17(12-18(19)20)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyHLZBFPAQQMOWQD-UHFFFAOYSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid (CID 122185440) is 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid?
The InChIKey is HLZBFPAQQMOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-21-17(12-18(19)20)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid?
3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethoxy)phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 122185440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).