4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid

C11H18O5 — CID 121395516

IUPAC4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC(O)CCCCC)C(=O)O
InChIInChI=1S/C11H18O5/c1-3-4-5-6-9(12)16-10(13)7-8(2)11(14)15/h9,12H,2-7H2,1H3,(H,14,15)
InChIKeyDGEVUOJQVFHSHJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.46
Rot. Bonds8

About 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid

4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid (PubChem CID 121395516) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
PubChem CID121395516
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC(O)CCCCC)C(=O)O
InChIInChI=1S/C11H18O5/c1-3-4-5-6-9(12)16-10(13)7-8(2)11(14)15/h9,12H,2-7H2,1H3,(H,14,15)
InChIKeyDGEVUOJQVFHSHJ-UHFFFAOYSA-N
XLogP1.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
bis(1-hydroxydodecyl) carbonate
CID 141306739
1-hydroxytetradecyl acetate
CID 6365614
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-hydroxyoctadec-9-enyl 2-(methylamino)acetate
CID 91364460
1-hydroxybutyl tetradecanoate
CID 141075613
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-hydroxybutyl 3-oxobutanoate
CID 19891073
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
4-methyl-2-methylideneheptadecanoic acid
CID 123985234

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid (CID 121395516) is 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OC(O)CCCCC)C(=O)O.
What is the InChIKey of 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid?
The InChIKey is DGEVUOJQVFHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-5-6-9(12)16-10(13)7-8(2)11(14)15/h9,12H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid?
4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyhexoxy)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 121395516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).