butyl 2-hydroxyprop-2-enoate

C7H12O3 — CID 18317140

IUPACbutyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCCC
InChIInChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h8H,2-5H2,1H3
InChIKeyKFKPWTFHOVSSSI-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.40
Rot. Bonds4

About butyl 2-hydroxyprop-2-enoate

butyl 2-hydroxyprop-2-enoate (PubChem CID 18317140) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is butyl 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-hydroxyprop-2-enoate
PubChem CID18317140
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namebutyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCCCC
InChIInChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h8H,2-5H2,1H3
InChIKeyKFKPWTFHOVSSSI-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
2-butoxycarbonylprop-2-enoic acid
CID 18618552
acetic acid;dibutyl oxalate
CID 175057200
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
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
3-methoxypropyl 2-hydroxyprop-2-enoate
CID 21271092
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
CID 57170185
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxyprop-2-enoate?
The IUPAC name of butyl 2-hydroxyprop-2-enoate (CID 18317140) is butyl 2-hydroxyprop-2-enoate.
What is the SMILES notation for butyl 2-hydroxyprop-2-enoate?
The canonical SMILES for butyl 2-hydroxyprop-2-enoate is C=C(O)C(=O)OCCCC.
What is the InChIKey of butyl 2-hydroxyprop-2-enoate?
The InChIKey is KFKPWTFHOVSSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h8H,2-5H2,1H3.
What are the key properties of butyl 2-hydroxyprop-2-enoate?
butyl 2-hydroxyprop-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxyprop-2-enoate is sourced from PubChem (CID 18317140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).