2-butoxycarbonylbut-3-enoic acid

C9H14O4 — CID 150960339

IUPAC2-butoxycarbonylbut-3-enoic acid
SMILESC=CC(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h4,7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyLLYOVWMRXZPCKK-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds6

About 2-butoxycarbonylbut-3-enoic acid

2-butoxycarbonylbut-3-enoic acid (PubChem CID 150960339) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-butoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name2-butoxycarbonylbut-3-enoic acid
PubChem CID150960339
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-butoxycarbonylbut-3-enoic acid
SMILESC=CC(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h4,7H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyLLYOVWMRXZPCKK-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-butoxycarbonylbut-3-enoic acid 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

(E)-5-dodecoxy-3-dodecoxycarbonyl-2-ethenyl-5-oxopent-3-enoic acid
CID 87977287
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
acetic acid;butyl acetate
CID 158450873
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl hydrogen carbonate
CID 157271096
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
butyl (2R)-2-hydroxy-4-methylidenehex-5-enoate
CID 165353919
butyl 2-acetyl-3-oxobutanoate
CID 4571459
CID 57489595
CID 57489595
butyl 2-methylpropanoate;2-methylpropane
CID 157176975

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbut-3-enoic acid?
The IUPAC name of 2-butoxycarbonylbut-3-enoic acid (CID 150960339) is 2-butoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 2-butoxycarbonylbut-3-enoic acid?
The canonical SMILES for 2-butoxycarbonylbut-3-enoic acid is C=CC(C(=O)O)C(=O)OCCCC.
What is the InChIKey of 2-butoxycarbonylbut-3-enoic acid?
The InChIKey is LLYOVWMRXZPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h4,7H,2-3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-butoxycarbonylbut-3-enoic acid?
2-butoxycarbonylbut-3-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 150960339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).