(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate

C15H26O4 — CID 135225174

IUPAC(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC(OCC)CC1OCC
InChIInChI=1S/C15H26O4/c1-6-17-12-8-9-15(5,13(10-12)18-7-2)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3
InChIKeyVTSQDSMBRVWTFF-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.86
Rot. Bonds6

About (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate

(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 135225174) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate
PubChem CID135225174
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCC(OCC)CC1OCC
InChIInChI=1S/C15H26O4/c1-6-17-12-8-9-15(5,13(10-12)18-7-2)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3
InChIKeyVTSQDSMBRVWTFF-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate (CID 135225174) is (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCC(OCC)CC1OCC.
What is the InChIKey of (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is VTSQDSMBRVWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-17-12-8-9-15(5,13(10-12)18-7-2)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3.
What are the key properties of (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate?
(2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diethoxy-1-methylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 135225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).