3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one

C17H26O4 — CID 54693226

IUPAC3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)CCCCCCCCCCC)=C1O
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3
InChIKeyGEDHKRLYHDTFLB-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.36
Rot. Bonds11

About 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one

3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one (PubChem CID 54693226) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one
PubChem CID54693226
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)CCCCCCCCCCC)=C1O
InChIInChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3
InChIKeyGEDHKRLYHDTFLB-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The IUPAC name of 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one (CID 54693226) is 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)CCCCCCCCCCC)=C1O.
What is the InChIKey of 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one?
The InChIKey is GEDHKRLYHDTFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)15-16(19)13(2)21-17(15)20/h19H,2-12H2,1H3.
What are the key properties of 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one?
3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one has a molecular weight of 294.39 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyl-4-hydroxy-5-methylidenefuran-2-one is sourced from PubChem (CID 54693226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).