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

C17H26O4 — CID 87187330

IUPAC2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1CC23OC2(O3)C(C)(CC2CCCCC2)C1(C)C(=O)O
InChIInChI=1S/C17H26O4/c1-11-9-16-17(20-16,21-16)14(2,15(11,3)13(18)19)10-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyNNWZTIFWESTPAB-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.55
Rot. Bonds3

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

2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (PubChem CID 87187330) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
PubChem CID87187330
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
SMILESCC1CC23OC2(O3)C(C)(CC2CCCCC2)C1(C)C(=O)O
InChIInChI=1S/C17H26O4/c1-11-9-16-17(20-16,21-16)14(2,15(11,3)13(18)19)10-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyNNWZTIFWESTPAB-UHFFFAOYSA-N
XLogP3.55
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.55
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 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The IUPAC name of 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid (CID 87187330) is 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is CC1CC23OC2(O3)C(C)(CC2CCCCC2)C1(C)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
The InChIKey is NNWZTIFWESTPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-9-16-17(20-16,21-16)14(2,15(11,3)13(18)19)10-12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid?
2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2,3,4-trimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid is sourced from PubChem (CID 87187330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).