2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid

C12H20O3 — CID 67017347

IUPAC2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid
SMILESCC(OCC(=O)O)C1=CC(C)(C)CCC1
InChIInChI=1S/C12H20O3/c1-9(15-8-11(13)14)10-5-4-6-12(2,3)7-10/h7,9H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyVXGZAQVURQRNFH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid

2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid (PubChem CID 67017347) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid
PubChem CID67017347
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid
SMILESCC(OCC(=O)O)C1=CC(C)(C)CCC1
InChIInChI=1S/C12H20O3/c1-9(15-8-11(13)14)10-5-4-6-12(2,3)7-10/h7,9H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyVXGZAQVURQRNFH-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid?
The IUPAC name of 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid (CID 67017347) is 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid.
What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid?
The canonical SMILES for 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid is CC(OCC(=O)O)C1=CC(C)(C)CCC1.
What is the InChIKey of 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid?
The InChIKey is VXGZAQVURQRNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(15-8-11(13)14)10-5-4-6-12(2,3)7-10/h7,9H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid?
2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylcyclohexen-1-yl)ethoxy]acetic acid is sourced from PubChem (CID 67017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).