1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid

C13H24O4 — CID 114994306

IUPAC1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
SMILESCC(C)OCCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O4/c1-11(2)16-9-10-17-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGFUCTEKWFLSWME-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.61
Rot. Bonds6

About 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid

1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid (PubChem CID 114994306) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
PubChem CID114994306
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
SMILESCC(C)OCCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O4/c1-11(2)16-9-10-17-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyGFUCTEKWFLSWME-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.61
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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Related Compounds

1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
1-(2-hydroxyethoxy)cyclooctane-1-carboxylic acid
CID 83226715
1-(3-methoxypropoxy)cyclopentane-1-carboxylic acid
CID 114987778
1-(2-butoxyethoxy)cyclopentane-1-carboxylic acid
CID 114990948
[1-(2-propan-2-yloxyethoxy)cycloheptyl]methanamine
CID 62108129
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
1-(cyclopropylmethoxy)cycloheptane-1-carboxylic acid
CID 82238446
2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 103574988
1-[2-oxo-2-(2-propan-2-yloxyethylamino)ethyl]cyclopentane-1-carboxylic acid
CID 113449940
1-(4-propan-2-yloxybutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106005703
1-(2-methoxyethoxy)-3-methylcyclohexane-1-carboxylic acid
CID 114989128

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid (CID 114994306) is 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid is CC(C)OCCOC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid?
The InChIKey is GFUCTEKWFLSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2)16-9-10-17-13(12(14)15)7-5-3-4-6-8-13/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid?
1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).