2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane

C20H40O5 — CID 157497342

IUPAC2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane
SMILESC.C.C=CC(=O)CCOCCCC.C=CC(=O)OCCOCCCC
InChIInChI=1S/C9H16O3.C9H16O2.2CH4/c1-3-5-6-11-7-8-12-9(10)4-2;1-3-5-7-11-8-6-9(10)4-2;;/h4H,2-3,5-8H2,1H3;4H,2-3,5-8H2,1H3;2*1H4
InChIKeyBXZKFGJCLDJOBB-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.75
Rot. Bonds14

About 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane

2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane (PubChem CID 157497342) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane.

Molecular Properties

Compound Name2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane
PubChem CID157497342
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane
SMILESC.C.C=CC(=O)CCOCCCC.C=CC(=O)OCCOCCCC
InChIInChI=1S/C9H16O3.C9H16O2.2CH4/c1-3-5-6-11-7-8-12-9(10)4-2;1-3-5-7-11-8-6-9(10)4-2;;/h4H,2-3,5-8H2,1H3;4H,2-3,5-8H2,1H3;2*1H4
InChIKeyBXZKFGJCLDJOBB-UHFFFAOYSA-N
XLogP4.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane 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

3-Oxopent-4-enyl prop-2-enoate
CID 20663747
2-(2-Prop-2-enoyloxyethoxy)ethyl 3-oxobutanoate
CID 20789159
2-(3-Oxopent-4-enylperoxymethoxy)ethyl prop-2-enoate
CID 57724176
2-[2-[2-[2-[2-[2-[2-(2-Prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-oxobutanoate
CID 58340248
1-[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 58769626
2-(3-Oxopent-4-enoxy)ethyl prop-2-enoate
CID 58769637
2-(2-Methyl-3-oxopent-4-enoxy)propyl prop-2-enoate
CID 58769643
3-(4-Oxopent-1-en-2-yloxy)propyl prop-2-enoate
CID 89370548
2-[2,3-Bis(3-oxopent-4-enylperoxy)propoxy]ethyl prop-2-enoate
CID 89419358
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-Methylidene-3-oxobutoxy)ethoxy]ethyl prop-2-enoate
CID 123141984
2-[2-(2-Methoxyethoxymethyl)-2-(3-oxopent-4-enoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 129174711

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane?
The IUPAC name of 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane (CID 157497342) is 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane.
What is the SMILES notation for 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane?
The canonical SMILES for 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane is C.C.C=CC(=O)CCOCCCC.C=CC(=O)OCCOCCCC.
What is the InChIKey of 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane?
The InChIKey is BXZKFGJCLDJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C9H16O2.2CH4/c1-3-5-6-11-7-8-12-9(10)4-2;1-3-5-7-11-8-6-9(10)4-2;;/h4H,2-3,5-8H2,1H3;4H,2-3,5-8H2,1H3;2*1H4.
What are the key properties of 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane?
2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane has a molecular weight of 360.54 g/mol, XLogP of 4.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl prop-2-enoate;5-butoxypent-1-en-3-one;methane is sourced from PubChem (CID 157497342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).