(1,2-diethylcyclooctyl) 2-methylprop-2-enoate

C16H28O2 — CID 175495311

IUPAC(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCCCC1CC
InChIInChI=1S/C16H28O2/c1-5-14-11-9-7-8-10-12-16(14,6-2)18-15(17)13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyVKTSHUHPEJKMOI-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds4

About (1,2-diethylcyclooctyl) 2-methylprop-2-enoate

(1,2-diethylcyclooctyl) 2-methylprop-2-enoate (PubChem CID 175495311) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1,2-diethylcyclooctyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
PubChem CID175495311
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCCCCCC1CC
InChIInChI=1S/C16H28O2/c1-5-14-11-9-7-8-10-12-16(14,6-2)18-15(17)13(3)4/h14H,3,5-12H2,1-2,4H3
InChIKeyVKTSHUHPEJKMOI-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1,2-diethylcyclooctyl) 2-methylprop-2-enoate?
The IUPAC name of (1,2-diethylcyclooctyl) 2-methylprop-2-enoate (CID 175495311) is (1,2-diethylcyclooctyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2-diethylcyclooctyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2-diethylcyclooctyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCCCCCC1CC.
What is the InChIKey of (1,2-diethylcyclooctyl) 2-methylprop-2-enoate?
The InChIKey is VKTSHUHPEJKMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-14-11-9-7-8-10-12-16(14,6-2)18-15(17)13(3)4/h14H,3,5-12H2,1-2,4H3.
What are the key properties of (1,2-diethylcyclooctyl) 2-methylprop-2-enoate?
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diethylcyclooctyl) 2-methylprop-2-enoate is sourced from PubChem (CID 175495311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).