4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid

C12H22O4 — CID 114451014

IUPAC4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
SMILESCOCCCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4/c1-15-8-2-3-9-16-11-6-4-10(5-7-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyHVQUSHHMBTWWAB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.07
Rot. Bonds7

About 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid

4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid (PubChem CID 114451014) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
PubChem CID114451014
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
SMILESCOCCCCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4/c1-15-8-2-3-9-16-11-6-4-10(5-7-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyHVQUSHHMBTWWAB-UHFFFAOYSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.07
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

4-(3-hydroxypropoxy)cyclohexane-1-carboxylic acid
CID 70832253
4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 103032588
4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 114451192
4-but-3-enoxycyclohexane-1-carboxylic acid
CID 114451318
3-(5-methoxypentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114129707
4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
CID 166848730
4-(10-methoxydecoxy)thiane 1,1-dioxide
CID 164916307
1-(4-methoxybutoxy)-4-(4-methoxybutoxymethyl)cyclohexane
CID 126699389
3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
3-methoxypropoxycyclooctane
CID 68608033
N-ethyl-4-(4-methoxybutoxy)cyclohexan-1-amine
CID 104647209

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid (CID 114451014) is 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid is COCCCCOC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid?
The InChIKey is HVQUSHHMBTWWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-15-8-2-3-9-16-11-6-4-10(5-7-11)12(13)14/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid?
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid has a molecular weight of 230.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).