4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid

C14H26O3 — CID 103984143

IUPAC4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(COCC)(C(=O)O)CC1
InChIInChI=1S/C14H26O3/c1-3-5-6-12-7-9-14(10-8-12,13(15)16)11-17-4-2/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyPIUJLJOAFSHMMW-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.47
Rot. Bonds7

About 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid

4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 103984143) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID103984143
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(COCC)(C(=O)O)CC1
InChIInChI=1S/C14H26O3/c1-3-5-6-12-7-9-14(10-8-12,13(15)16)11-17-4-2/h12H,3-11H2,1-2H3,(H,15,16)
InChIKeyPIUJLJOAFSHMMW-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106930024
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
1-(ethoxymethyl)cyclobutane-1-carboxylic acid
CID 97033935
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
4-butyl-1-(2-morpholin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79422456

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid (CID 103984143) is 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid is CCCCC1CCC(COCC)(C(=O)O)CC1.
What is the InChIKey of 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is PIUJLJOAFSHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-6-12-7-9-14(10-8-12,13(15)16)11-17-4-2/h12H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid?
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103984143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).