1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate

C16H30O4 — CID 142687000

IUPAC1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
SMILESCCCCOC(C)/C=C(\C)C(=O)OC(C)OCCCC
InChIInChI=1S/C16H30O4/c1-6-8-10-18-14(4)12-13(3)16(17)20-15(5)19-11-9-7-2/h12,14-15H,6-11H2,1-5H3/b13-12+
InChIKeyNDQXCYQWGMJMAJ-OUKQBFOZSA-N
MW286.41 g/mol
LogP3.84
Rot. Bonds11

About 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate

1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate (PubChem CID 142687000) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate.

Molecular Properties

Compound Name1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
PubChem CID142687000
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
SMILESCCCCOC(C)/C=C(\C)C(=O)OC(C)OCCCC
InChIInChI=1S/C16H30O4/c1-6-8-10-18-14(4)12-13(3)16(17)20-15(5)19-11-9-7-2/h12,14-15H,6-11H2,1-5H3/b13-12+
InChIKeyNDQXCYQWGMJMAJ-OUKQBFOZSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-butoxyethyl (E)-4-butoxy-2-methylpent-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

3-(1-butoxyethoxy)-2-methylprop-2-enoic acid;ethanol
CID 173210897
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
4-(1-butoxyethoxy)-2-cyanopent-2-enoic acid
CID 146547370
1-butoxyethoxymethanol
CID 19047949
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
bis[1-[1-(2-butoxyethoxy)ethoxy]-1-oxopropan-2-yl]tin(2+)
CID 88670206
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate?
The IUPAC name of 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate (CID 142687000) is 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate.
What is the SMILES notation for 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate?
The canonical SMILES for 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate is CCCCOC(C)/C=C(\C)C(=O)OC(C)OCCCC.
What is the InChIKey of 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate?
The InChIKey is NDQXCYQWGMJMAJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-8-10-18-14(4)12-13(3)16(17)20-15(5)19-11-9-7-2/h12,14-15H,6-11H2,1-5H3/b13-12+.
What are the key properties of 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate?
1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate has a molecular weight of 286.41 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate is sourced from PubChem (CID 142687000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).