4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid

C16H24O4 — CID 18680294

IUPAC4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1(CC2(C)CC34OC3(CC2C(=O)O)O4)CCCCC1
InChIInChI=1S/C16H24O4/c1-13(6-4-3-5-7-13)9-14(2)10-16-15(19-16,20-16)8-11(14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyNJCHXWIXUZFZJM-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.30
Rot. Bonds3

About 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid

4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (PubChem CID 18680294) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
PubChem CID18680294
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1(CC2(C)CC34OC3(CC2C(=O)O)O4)CCCCC1
InChIInChI=1S/C16H24O4/c1-13(6-4-3-5-7-13)9-14(2)10-16-15(19-16,20-16)8-11(14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyNJCHXWIXUZFZJM-UHFFFAOYSA-N
XLogP3.30
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The IUPAC name of 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (CID 18680294) is 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The canonical SMILES for 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is CC1(CC2(C)CC34OC3(CC2C(=O)O)O4)CCCCC1.
What is the InChIKey of 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The InChIKey is NJCHXWIXUZFZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-13(6-4-3-5-7-13)9-14(2)10-16-15(19-16,20-16)8-11(14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(1-methylcyclohexyl)methyl]-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is sourced from PubChem (CID 18680294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).