2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid

C16H24O4 — CID 88505184

IUPAC2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1CC23OC2(O3)C(CC2CCCCC2)C1(C)C(=O)O
InChIInChI=1S/C16H24O4/c1-10-9-15-16(19-15,20-15)12(14(10,2)13(17)18)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,18)
InChIKeyLTEGWDOBGONDSJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.16
Rot. Bonds3

About 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid

2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (PubChem CID 88505184) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
PubChem CID88505184
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1CC23OC2(O3)C(CC2CCCCC2)C1(C)C(=O)O
InChIInChI=1S/C16H24O4/c1-10-9-15-16(19-15,20-15)12(14(10,2)13(17)18)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,18)
InChIKeyLTEGWDOBGONDSJ-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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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Related Compounds

2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 87187330
3-(cyclohexylmethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488372
carbamic acid;5-(cyclohexylmethyl)-4,4-dimethyl-2,8-dioxatricyclo[5.1.0.01,3]octane
CID 174678636
3-(cyclobutylmethyl)cyclobutane-1,1-dicarboxylic acid
CID 23344510
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 175252005
(4S,5S)-4-(cyclohexylmethyl)-5-(2-ethyl-2-hydroxybutyl)-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 70041828
1-(2-cycloheptylacetyl)-4-methylpiperidine-4-carboxylic acid
CID 115924013
2-(cyclohexylmethyl)cyclopentane-1-carboxylic acid
CID 81008981
1-(cyclohexylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598472

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (CID 88505184) is 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is CC1CC23OC2(O3)C(CC2CCCCC2)C1(C)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The InChIKey is LTEGWDOBGONDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-9-15-16(19-15,20-15)12(14(10,2)13(17)18)8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is sourced from PubChem (CID 88505184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).