[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate

C14H22O4 — CID 87978019

IUPAC[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COCC(C)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-6-12(15)11(3)8-17-9-14(4,5)10-18-13(16)7-2/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyIAQXKLPJVXBRNF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.15
Rot. Bonds9

About [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate

[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate (PubChem CID 87978019) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
PubChem CID87978019
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COCC(C)C(=O)C=C
InChIInChI=1S/C14H22O4/c1-6-12(15)11(3)8-17-9-14(4,5)10-18-13(16)7-2/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyIAQXKLPJVXBRNF-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.15
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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Related Compounds

CID 54762734
CID 54762734
CID 22146023
CID 22146023
CID 58667460
CID 58667460
CID 58667461
CID 58667461
CID 58769626
CID 58769626
CID 58769643
CID 58769643
CID 59167344
CID 59167344
CID 89370548
CID 89370548
CID 118198819
CID 118198819
CID 118428875
CID 118428875
CID 129174711
CID 129174711
CID 139802208
CID 139802208

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate?
The IUPAC name of [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate (CID 87978019) is [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate is C=CC(=O)OCC(C)(C)COCC(C)C(=O)C=C.
What is the InChIKey of [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate?
The InChIKey is IAQXKLPJVXBRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-12(15)11(3)8-17-9-14(4,5)10-18-13(16)7-2/h6-7,11H,1-2,8-10H2,3-5H3.
What are the key properties of [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate?
[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate is sourced from PubChem (CID 87978019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).