2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid

C14H26O4 — CID 114266560

IUPAC2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
SMILESCC1CC(OCCOC(C)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C14H26O4/c1-10-7-12(9-14(3,4)8-10)18-6-5-17-11(2)13(15)16/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyPSWUVTVEWHMTLV-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid

2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid (PubChem CID 114266560) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
PubChem CID114266560
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid
SMILESCC1CC(OCCOC(C)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C14H26O4/c1-10-7-12(9-14(3,4)8-10)18-6-5-17-11(2)13(15)16/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyPSWUVTVEWHMTLV-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid?
The IUPAC name of 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid (CID 114266560) is 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid.
What is the SMILES notation for 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid?
The canonical SMILES for 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid is CC1CC(OCCOC(C)C(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid?
The InChIKey is PSWUVTVEWHMTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-10-7-12(9-14(3,4)8-10)18-6-5-17-11(2)13(15)16/h10-12H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid?
2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3,5-trimethylcyclohexyl)oxyethoxy]propanoic acid is sourced from PubChem (CID 114266560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).