2-butoxybut-2-enoic acid

C8H14O3 — CID 174830765

IUPAC2-butoxybut-2-enoic acid
SMILESCC=C(OCCCC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-5-6-11-7(4-2)8(9)10/h4H,3,5-6H2,1-2H3,(H,9,10)
InChIKeyZNNSQBUZPORCPD-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds5

About 2-butoxybut-2-enoic acid

2-butoxybut-2-enoic acid (PubChem CID 174830765) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-butoxybut-2-enoic acid.

Molecular Properties

Compound Name2-butoxybut-2-enoic acid
PubChem CID174830765
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-butoxybut-2-enoic acid
SMILESCC=C(OCCCC)C(=O)O
InChIInChI=1S/C8H14O3/c1-3-5-6-11-7(4-2)8(9)10/h4H,3,5-6H2,1-2H3,(H,9,10)
InChIKeyZNNSQBUZPORCPD-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibutoxyhexa-2,4-diene
CID 141019728
(E)-2-butoxy-5-hydroxyhex-2-enoic acid
CID 88629701
3-butoxy-4-methoxyhexa-2,4-diene
CID 175251370
butyl hydrogen carbonate
CID 157271096
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
calcium;butyl hydrogen carbonate;hydride
CID 173385932
acetic acid;dibutyl oxalate
CID 175057200
disodium;butyl hydrogen carbonate;hydride
CID 174632839
acetic acid;butyl acetate
CID 158450873
buta-1,3-diene;butyl hydrogen carbonate
CID 87173183
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291

Frequently Asked Questions

What is the IUPAC name of 2-butoxybut-2-enoic acid?
The IUPAC name of 2-butoxybut-2-enoic acid (CID 174830765) is 2-butoxybut-2-enoic acid.
What is the SMILES notation for 2-butoxybut-2-enoic acid?
The canonical SMILES for 2-butoxybut-2-enoic acid is CC=C(OCCCC)C(=O)O.
What is the InChIKey of 2-butoxybut-2-enoic acid?
The InChIKey is ZNNSQBUZPORCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-6-11-7(4-2)8(9)10/h4H,3,5-6H2,1-2H3,(H,9,10).
What are the key properties of 2-butoxybut-2-enoic acid?
2-butoxybut-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybut-2-enoic acid is sourced from PubChem (CID 174830765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).