4-oct-2-enoyloxy-4-oxobutanoic acid

C12H18O5 — CID 151206958

IUPAC4-oct-2-enoyloxy-4-oxobutanoic acid
SMILESCCCCCC=CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H18O5/c1-2-3-4-5-6-7-11(15)17-12(16)9-8-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14)
InChIKeyNJLXDQZDLMNFTP-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.06
Rot. Bonds8

About 4-oct-2-enoyloxy-4-oxobutanoic acid

4-oct-2-enoyloxy-4-oxobutanoic acid (PubChem CID 151206958) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-oct-2-enoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-oct-2-enoyloxy-4-oxobutanoic acid
PubChem CID151206958
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-oct-2-enoyloxy-4-oxobutanoic acid
SMILESCCCCCC=CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C12H18O5/c1-2-3-4-5-6-7-11(15)17-12(16)9-8-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14)
InChIKeyNJLXDQZDLMNFTP-UHFFFAOYSA-N
XLogP2.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

undec-2-enoyl undec-2-enoate
CID 54428963
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
dihexadecanoyl but-2-enedioate
CID 90876992
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
4-(3-octadec-9-enoyloxypropoxy)-4-oxobutanoic acid
CID 91410857
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of 4-oct-2-enoyloxy-4-oxobutanoic acid?
The IUPAC name of 4-oct-2-enoyloxy-4-oxobutanoic acid (CID 151206958) is 4-oct-2-enoyloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-oct-2-enoyloxy-4-oxobutanoic acid?
The canonical SMILES for 4-oct-2-enoyloxy-4-oxobutanoic acid is CCCCCC=CC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oct-2-enoyloxy-4-oxobutanoic acid?
The InChIKey is NJLXDQZDLMNFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-3-4-5-6-7-11(15)17-12(16)9-8-10(13)14/h6-7H,2-5,8-9H2,1H3,(H,13,14).
What are the key properties of 4-oct-2-enoyloxy-4-oxobutanoic acid?
4-oct-2-enoyloxy-4-oxobutanoic acid has a molecular weight of 242.27 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oct-2-enoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 151206958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).