1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid

C17H34O4 — CID 175425257

IUPAC1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid
SMILESCC(C)C(O)OC(C)C1(C)CCCCC1C.CCC(=O)O
InChIInChI=1S/C14H28O2.C3H6O2/c1-10(2)13(15)16-12(4)14(5)9-7-6-8-11(14)3;1-2-3(4)5/h10-13,15H,6-9H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyHFBQRMLEXKLLEJ-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.06
Rot. Bonds5

About 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid

1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid (PubChem CID 175425257) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid.

Molecular Properties

Compound Name1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid
PubChem CID175425257
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid
SMILESCC(C)C(O)OC(C)C1(C)CCCCC1C.CCC(=O)O
InChIInChI=1S/C14H28O2.C3H6O2/c1-10(2)13(15)16-12(4)14(5)9-7-6-8-11(14)3;1-2-3(4)5/h10-13,15H,6-9H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyHFBQRMLEXKLLEJ-UHFFFAOYSA-N
XLogP4.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid?
The IUPAC name of 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid (CID 175425257) is 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid.
What is the SMILES notation for 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid?
The canonical SMILES for 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid is CC(C)C(O)OC(C)C1(C)CCCCC1C.CCC(=O)O.
What is the InChIKey of 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid?
The InChIKey is HFBQRMLEXKLLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C3H6O2/c1-10(2)13(15)16-12(4)14(5)9-7-6-8-11(14)3;1-2-3(4)5/h10-13,15H,6-9H2,1-5H3;2H2,1H3,(H,4,5).
What are the key properties of 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid?
1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid has a molecular weight of 302.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dimethylcyclohexyl)ethoxy]-2-methylpropan-1-ol;propanoic acid is sourced from PubChem (CID 175425257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).