2-butoxycarbonylprop-2-enoic acid

C8H12O4 — CID 18618552

IUPAC2-butoxycarbonylprop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyHJIGCDGIVYPLOK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 2-butoxycarbonylprop-2-enoic acid

2-butoxycarbonylprop-2-enoic acid (PubChem CID 18618552) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-butoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name2-butoxycarbonylprop-2-enoic acid
PubChem CID18618552
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-butoxycarbonylprop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)OCCCC
InChIInChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyHJIGCDGIVYPLOK-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-hexoxycarbonylprop-2-enoic acid;isocyanic acid
CID 174881836
butyl 2-hydroxyprop-2-enoate
CID 18317140
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
acetic acid;dibutyl oxalate
CID 175057200
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
bis(2-butoxyethyl) 2-methylidenepropanedioate
CID 156690471
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylideneoctanoate
CID 23364330
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylprop-2-enoic acid?
The IUPAC name of 2-butoxycarbonylprop-2-enoic acid (CID 18618552) is 2-butoxycarbonylprop-2-enoic acid.
What is the SMILES notation for 2-butoxycarbonylprop-2-enoic acid?
The canonical SMILES for 2-butoxycarbonylprop-2-enoic acid is C=C(C(=O)O)C(=O)OCCCC.
What is the InChIKey of 2-butoxycarbonylprop-2-enoic acid?
The InChIKey is HJIGCDGIVYPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-5-12-8(11)6(2)7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 2-butoxycarbonylprop-2-enoic acid?
2-butoxycarbonylprop-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 18618552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).