[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate

C17H28O4 — CID 22002762

IUPAC[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(C)(OC(=O)C(=C)C)C(C)C
InChIInChI=1S/C17H28O4/c1-9-10-14(20-15(18)11(2)3)17(8,13(6)7)21-16(19)12(4)5/h13-14H,2,4,9-10H2,1,3,5-8H3
InChIKeyQBQVLRSZKJYBBJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds8

About [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate

[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate (PubChem CID 22002762) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate
PubChem CID22002762
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(C)(OC(=O)C(=C)C)C(C)C
InChIInChI=1S/C17H28O4/c1-9-10-14(20-15(18)11(2)3)17(8,13(6)7)21-16(19)12(4)5/h13-14H,2,4,9-10H2,1,3,5-8H3
InChIKeyQBQVLRSZKJYBBJ-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
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 [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate (CID 22002762) is [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)C(C)(OC(=O)C(=C)C)C(C)C.
What is the InChIKey of [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate?
The InChIKey is QBQVLRSZKJYBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-9-10-14(20-15(18)11(2)3)17(8,13(6)7)21-16(19)12(4)5/h13-14H,2,4,9-10H2,1,3,5-8H3.
What are the key properties of [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate?
[2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-(2-methylprop-2-enoyloxy)heptan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).