1-(3-methylbutoxy)cycloheptane-1-carboxylic acid

C13H24O3 — CID 114988579

IUPAC1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
SMILESCC(C)CCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O3/c1-11(2)7-10-16-13(12(14)15)8-5-3-4-6-9-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyAHRWEVDUAZDIQC-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid

1-(3-methylbutoxy)cycloheptane-1-carboxylic acid (PubChem CID 114988579) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
PubChem CID114988579
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
SMILESCC(C)CCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O3/c1-11(2)7-10-16-13(12(14)15)8-5-3-4-6-9-13/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyAHRWEVDUAZDIQC-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
CID 114994306
1-(2-hydroxyethoxy)cyclooctane-1-carboxylic acid
CID 83226715
2-methyl-1-[1-(3-methylbutoxy)cyclopropyl]propan-1-one
CID 176614654
1-(3-methoxypropoxy)cyclopentane-1-carboxylic acid
CID 114987778
1-[2-(3-methylbutoxy)ethyl]cyclopentane-1-carboxylic acid
CID 62739552
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
1-(5-methylhexan-2-yl)cycloheptane-1-carboxylic acid
CID 56985098
1-(cyclopropylmethoxy)cycloheptane-1-carboxylic acid
CID 82238446
1-(2-butoxyethoxy)cyclopentane-1-carboxylic acid
CID 114990948
1-(1-methoxycyclohexyl)-5-methylhexan-1-one
CID 116748157
2-methyl-1-[1-(2-methylpropoxy)cyclohexyl]propan-1-one
CID 176614695

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid (CID 114988579) is 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid is CC(C)CCOC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid?
The InChIKey is AHRWEVDUAZDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2)7-10-16-13(12(14)15)8-5-3-4-6-9-13/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid?
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114988579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).