ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate

C16H28O3 — CID 66036929

IUPACethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C16H28O3/c1-7-19-14(17)15(5,6)16(18)10-12(4)8-9-13(16)11(2)3/h12,18H,7-10H2,1-6H3
InChIKeyMDOJXFMMQMMWTP-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate

ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate (PubChem CID 66036929) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate
PubChem CID66036929
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C16H28O3/c1-7-19-14(17)15(5,6)16(18)10-12(4)8-9-13(16)11(2)3/h12,18H,7-10H2,1-6H3
InChIKeyMDOJXFMMQMMWTP-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate (CID 66036929) is ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CC(C)CCC1=C(C)C.
What is the InChIKey of ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate?
The InChIKey is MDOJXFMMQMMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-19-14(17)15(5,6)16(18)10-12(4)8-9-13(16)11(2)3/h12,18H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate?
ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate has a molecular weight of 268.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)-2-methylpropanoate is sourced from PubChem (CID 66036929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).