1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid

C11H18O6 — CID 158860628

IUPAC1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCC(O)OC(=O)CC(C)=O
InChIInChI=1S/C8H14O4.C3H4O2/c1-3-4-7(10)12-8(11)5-6(2)9;1-2-3(4)5/h7,10H,3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyJAPKRDPLZSROQV-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.88
Rot. Bonds6

About 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid

1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid (PubChem CID 158860628) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid.

Molecular Properties

Compound Name1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
PubChem CID158860628
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
SMILESC=CC(=O)O.CCCC(O)OC(=O)CC(C)=O
InChIInChI=1S/C8H14O4.C3H4O2/c1-3-4-7(10)12-8(11)5-6(2)9;1-2-3(4)5/h7,10H,3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyJAPKRDPLZSROQV-UHFFFAOYSA-N
XLogP0.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
bis(1-hydroxybutyl) hexanedioate
CID 88811322
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
CID 121395516
1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
CID 87148652
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
1-hydroxybutyl tetradecanoate
CID 141075613

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid?
The IUPAC name of 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid (CID 158860628) is 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid.
What is the SMILES notation for 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid?
The canonical SMILES for 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid is C=CC(=O)O.CCCC(O)OC(=O)CC(C)=O.
What is the InChIKey of 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid?
The InChIKey is JAPKRDPLZSROQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C3H4O2/c1-3-4-7(10)12-8(11)5-6(2)9;1-2-3(4)5/h7,10H,3-5H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid?
1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid is sourced from PubChem (CID 158860628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).