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

C17H26O4 — CID 175252005

IUPAC3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCCC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3
InChIInChI=1S/C17H26O4/c1-3-14(2)15(13(18)19,11-12-7-5-4-6-8-12)9-10-16-17(14,20-16)21-16/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyYPDGMXMMIFZGMP-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.69
Rot. Bonds4

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

3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (PubChem CID 175252005) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
PubChem CID175252005
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCCC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3
InChIInChI=1S/C17H26O4/c1-3-14(2)15(13(18)19,11-12-7-5-4-6-8-12)9-10-16-17(14,20-16)21-16/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyYPDGMXMMIFZGMP-UHFFFAOYSA-N
XLogP3.69
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid with MolForge

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Related Compounds

3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87708675
2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 87187330
4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid
CID 84803561
2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
CID 151770706
(4S,5S)-4-(cyclohexylmethyl)-5-(2-ethyl-2-hydroxybutyl)-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 70041828
1-(cyclobutylmethyl)-2-methylcyclohexane-1-carboxylic acid
CID 130935055
methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
CID 165447779
2-(cyclohexylmethyl)-3,4-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 88505184
acetic acid;cyclohexylmethanethiol
CID 57346586
2-cyclohexyl-1-(1-ethylcyclopentyl)ethanone
CID 114967656
3-(cyclohexylmethyl)-2,2,5,5-tetramethyloxolan-3-ol
CID 79927238
1-(2-cycloheptylacetyl)-4-methylpiperidine-4-carboxylic acid
CID 115924013

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (CID 175252005) is 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is CCC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3.
What is the InChIKey of 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The InChIKey is YPDGMXMMIFZGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-14(2)15(13(18)19,11-12-7-5-4-6-8-12)9-10-16-17(14,20-16)21-16/h12H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is sourced from PubChem (CID 175252005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).