5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol

C17H32O3 — CID 139767872

IUPAC5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol
SMILESCCOC(OCC)C1CC=C(CCCC(C)(C)O)CC1
InChIInChI=1S/C17H32O3/c1-5-19-16(20-6-2)15-11-9-14(10-12-15)8-7-13-17(3,4)18/h9,15-16,18H,5-8,10-13H2,1-4H3
InChIKeyTXSLEJSIXRMYGV-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.05
Rot. Bonds9

About 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol

5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol (PubChem CID 139767872) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol
PubChem CID139767872
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol
SMILESCCOC(OCC)C1CC=C(CCCC(C)(C)O)CC1
InChIInChI=1S/C17H32O3/c1-5-19-16(20-6-2)15-11-9-14(10-12-15)8-7-13-17(3,4)18/h9,15-16,18H,5-8,10-13H2,1-4H3
InChIKeyTXSLEJSIXRMYGV-UHFFFAOYSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol?
The IUPAC name of 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol (CID 139767872) is 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol.
What is the SMILES notation for 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol?
The canonical SMILES for 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol is CCOC(OCC)C1CC=C(CCCC(C)(C)O)CC1.
What is the InChIKey of 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol?
The InChIKey is TXSLEJSIXRMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-5-19-16(20-6-2)15-11-9-14(10-12-15)8-7-13-17(3,4)18/h9,15-16,18H,5-8,10-13H2,1-4H3.
What are the key properties of 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol?
5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol has a molecular weight of 284.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol is sourced from PubChem (CID 139767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).