1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid

C12H22O5 — CID 103377847

IUPAC1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(OC(C)C(C)O)(C(=O)O)CC1
InChIInChI=1S/C12H22O5/c1-8(13)9(2)17-12(11(14)15)6-4-10(16-3)5-7-12/h8-10,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyWACPGQRHOYHJIS-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.18
Rot. Bonds5

About 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid

1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid (PubChem CID 103377847) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
PubChem CID103377847
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(OC(C)C(C)O)(C(=O)O)CC1
InChIInChI=1S/C12H22O5/c1-8(13)9(2)17-12(11(14)15)6-4-10(16-3)5-7-12/h8-10,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyWACPGQRHOYHJIS-UHFFFAOYSA-N
XLogP1.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
CID 103377832
1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
4-(3-hydroxybutan-2-yloxy)-1-methylpiperidine-4-carboxylic acid
CID 103377739
3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 103377903
3-(3-hydroxybutan-2-yloxy)oxolane-3-carboxylic acid
CID 103377964
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
CID 103377725
4-methoxycyclohexane-1,1-dicarboxylate
CID 140732737
4-methoxy-1-phenylcyclohexane-1-carboxylic acid
CID 23294898
(2R)-6-methoxyspiro[2.5]octane-2-carboxylic acid
CID 98041240
4-methoxy-1-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 22111951
3-(3-hydroxybutan-2-yloxy)-2-methyloxolane-3-carboxylic acid
CID 103377770
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 103377905

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid (CID 103377847) is 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid is COC1CCC(OC(C)C(C)O)(C(=O)O)CC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid?
The InChIKey is WACPGQRHOYHJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(13)9(2)17-12(11(14)15)6-4-10(16-3)5-7-12/h8-10,13H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid?
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid has a molecular weight of 246.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 103377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).