1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid

C14H16O5 — CID 117414750

IUPAC1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2O)OCO3)CCCCC1
InChIInChI=1S/C14H16O5/c15-10-7-12-11(18-8-19-12)6-9(10)14(13(16)17)4-2-1-3-5-14/h6-7,15H,1-5,8H2,(H,16,17)
InChIKeyOVAAEOYAXBQLGU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.41
Rot. Bonds2

About 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid

1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117414750) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117414750
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2O)OCO3)CCCCC1
InChIInChI=1S/C14H16O5/c15-10-7-12-11(18-8-19-12)6-9(10)14(13(16)17)4-2-1-3-5-14/h6-7,15H,1-5,8H2,(H,16,17)
InChIKeyOVAAEOYAXBQLGU-UHFFFAOYSA-N
XLogP2.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117410085
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(2,5-dihydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117378800
5-(1-carboxycyclohexyl)-2,4-dihydroxybenzoic acid
CID 117449718
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid (CID 117414750) is 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2O)OCO3)CCCCC1.
What is the InChIKey of 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OVAAEOYAXBQLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c15-10-7-12-11(18-8-19-12)6-9(10)14(13(16)17)4-2-1-3-5-14/h6-7,15H,1-5,8H2,(H,16,17).
What are the key properties of 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid?
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117414750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).