(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione

C12H18O4 — CID 54720852

IUPAC(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione
SMILESCCCCC/C(O)=C1/C(=O)CC(C)OC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h8,13H,3-7H2,1-2H3/b11-9+
InChIKeyNQIRMZAXMSHWCP-PKNBQFBNSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds4

About (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione

(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione (PubChem CID 54720852) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione
PubChem CID54720852
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione
SMILESCCCCC/C(O)=C1/C(=O)CC(C)OC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h8,13H,3-7H2,1-2H3/b11-9+
InChIKeyNQIRMZAXMSHWCP-PKNBQFBNSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione?
The IUPAC name of (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione (CID 54720852) is (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione?
The canonical SMILES for (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione is CCCCC/C(O)=C1/C(=O)CC(C)OC1=O.
What is the InChIKey of (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione?
The InChIKey is NQIRMZAXMSHWCP-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h8,13H,3-7H2,1-2H3/b11-9+.
What are the key properties of (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione?
(3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione has a molecular weight of 226.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-hydroxyhexylidene)-6-methyloxane-2,4-dione is sourced from PubChem (CID 54720852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).