butyl 3-hydroxybut-2-enoate

C8H14O3 — CID 86173564

IUPACbutyl 3-hydroxybut-2-enoate
SMILESCCCCOC(=O)C=C(C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h6,9H,3-5H2,1-2H3
InChIKeyLANGQJPLKXESQR-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.79
Rot. Bonds4

About butyl 3-hydroxybut-2-enoate

butyl 3-hydroxybut-2-enoate (PubChem CID 86173564) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl 3-hydroxybut-2-enoate.

Molecular Properties

Compound Namebutyl 3-hydroxybut-2-enoate
PubChem CID86173564
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutyl 3-hydroxybut-2-enoate
SMILESCCCCOC(=O)C=C(C)O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h6,9H,3-5H2,1-2H3
InChIKeyLANGQJPLKXESQR-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 ≤ 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

dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
ethyl 3-hydroxybut-2-enoate
CID 54692957
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
CID 174802121

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxybut-2-enoate?
The IUPAC name of butyl 3-hydroxybut-2-enoate (CID 86173564) is butyl 3-hydroxybut-2-enoate.
What is the SMILES notation for butyl 3-hydroxybut-2-enoate?
The canonical SMILES for butyl 3-hydroxybut-2-enoate is CCCCOC(=O)C=C(C)O.
What is the InChIKey of butyl 3-hydroxybut-2-enoate?
The InChIKey is LANGQJPLKXESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h6,9H,3-5H2,1-2H3.
What are the key properties of butyl 3-hydroxybut-2-enoate?
butyl 3-hydroxybut-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxybut-2-enoate is sourced from PubChem (CID 86173564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).