1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate

C17H28O5 — CID 58769626

IUPAC1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COCC(C)(C)COCC(C)C(=O)C=C
InChIInChI=1S/C17H28O5/c1-7-15(18)13(3)9-20-11-17(5,6)12-21-10-14(4)22-16(19)8-2/h7-8,13-14H,1-2,9-12H2,3-6H3
InChIKeyFCUUXGWHJSQABW-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.55
Rot. Bonds12

About 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate

1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate (PubChem CID 58769626) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
PubChem CID58769626
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COCC(C)(C)COCC(C)C(=O)C=C
InChIInChI=1S/C17H28O5/c1-7-15(18)13(3)9-20-11-17(5,6)12-21-10-14(4)22-16(19)8-2/h7-8,13-14H,1-2,9-12H2,3-6H3
InChIKeyFCUUXGWHJSQABW-UHFFFAOYSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2,3-Bis(2-methyl-3-oxopent-4-enoxy)propoxy]-4-methylpent-1-en-3-one
CID 18684268
[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667460
2-(2-Methyl-3-oxopent-4-enoxy)propyl prop-2-enoate
CID 58769643
[2-[[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59167344
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819
[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
CID 87978019
2-[2,3-Bis(3-oxopent-4-enylperoxy)propoxy]ethyl prop-2-enoate
CID 89419358
3-[2-(3-Oxobutoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(2-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 90141070
2-[2-Methyl-2-[2-(3-oxopent-4-enoxy)ethoxymethyl]-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 118198819
2-[2-(2-Methoxyethoxymethyl)-2-(3-oxopent-4-enoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 129174711
[3,4-Di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 141639498
2-Butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane
CID 157497342

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate (CID 58769626) is 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COCC(C)(C)COCC(C)C(=O)C=C.
What is the InChIKey of 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate?
The InChIKey is FCUUXGWHJSQABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-7-15(18)13(3)9-20-11-17(5,6)12-21-10-14(4)22-16(19)8-2/h7-8,13-14H,1-2,9-12H2,3-6H3.
What are the key properties of 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate?
1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 58769626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).