4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid

C13H24O4 — CID 103032588

IUPAC4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24O4/c1-13(2,16-3)8-9-17-11-6-4-10(5-7-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyNGEIPXKRMVLBED-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.46
Rot. Bonds6

About 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid

4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid (PubChem CID 103032588) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
PubChem CID103032588
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)CCOC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24O4/c1-13(2,16-3)8-9-17-11-6-4-10(5-7-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)
InChIKeyNGEIPXKRMVLBED-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 114451192
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
4-(2,2-dimethylpropoxy)cyclohexane-1-carboxylic acid
CID 166848730
4-(3-methoxy-3-methylbutoxy)piperidine
CID 59527126
4-(3-methoxy-3-methylbutoxy)cyclohexan-1-one
CID 103033788
4-(3-hydroxypropoxy)cyclohexane-1-carboxylic acid
CID 70832253
4-(3-methoxy-3-methylbutoxy)azepane
CID 106668192
4-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104764733
4-but-3-enoxycyclohexane-1-carboxylic acid
CID 114451318
1-amino-3-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxamide
CID 106666723
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
3-(3-methoxy-3-methylbutoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 106666769

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid (CID 103032588) is 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid is COC(C)(C)CCOC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
The InChIKey is NGEIPXKRMVLBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-13(2,16-3)8-9-17-11-6-4-10(5-7-11)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid?
4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103032588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).