4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid

C18H24O3 — CID 79423250

IUPAC4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1CC(C)CC(C2(C(=O)O)CCOc3ccccc32)C1
InChIInChI=1S/C18H24O3/c1-12-9-13(2)11-14(10-12)18(17(19)20)7-8-21-16-6-4-3-5-15(16)18/h3-6,12-14H,7-11H2,1-2H3,(H,19,20)
InChIKeyKZZIJGVBKPBDNM-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.86
Rot. Bonds2

About 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid

4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 79423250) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID79423250
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESCC1CC(C)CC(C2(C(=O)O)CCOc3ccccc32)C1
InChIInChI=1S/C18H24O3/c1-12-9-13(2)11-14(10-12)18(17(19)20)7-8-21-16-6-4-3-5-15(16)18/h3-6,12-14H,7-11H2,1-2H3,(H,19,20)
InChIKeyKZZIJGVBKPBDNM-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid (CID 79423250) is 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid is CC1CC(C)CC(C2(C(=O)O)CCOc3ccccc32)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is KZZIJGVBKPBDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-9-13(2)11-14(10-12)18(17(19)20)7-8-21-16-6-4-3-5-15(16)18/h3-6,12-14H,7-11H2,1-2H3,(H,19,20).
What are the key properties of 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid?
4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 79423250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).