(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H26O3 — CID 59217503

IUPAC(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(COCOC(=O)C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C17H26O3/c1-17(7-3-2-4-8-17)11-19-12-20-16(18)15-10-13-5-6-14(15)9-13/h5-6,13-15H,2-4,7-12H2,1H3
InChIKeyVEYFQLITLNDLSS-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.69
Rot. Bonds5

About (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59217503) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59217503
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(COCOC(=O)C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C17H26O3/c1-17(7-3-2-4-8-17)11-19-12-20-16(18)15-10-13-5-6-14(15)9-13/h5-6,13-15H,2-4,7-12H2,1H3
InChIKeyVEYFQLITLNDLSS-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59217503) is (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(COCOC(=O)C2CC3C=CC2C3)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VEYFQLITLNDLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(7-3-2-4-8-17)11-19-12-20-16(18)15-10-13-5-6-14(15)9-13/h5-6,13-15H,2-4,7-12H2,1H3.
What are the key properties of (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)methoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59217503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).