methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate

C14H20O6 — CID 165368384

IUPACmethyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C14H20O6/c1-9-8-11(16)13(14(18)20-9)10(15)6-4-3-5-7-12(17)19-2/h9,15H,3-8H2,1-2H3/b13-10+/t9-/m1/s1
InChIKeyKMEFXHSPANIHEX-YPJZTRPGSA-N
MW284.31 g/mol
LogP1.83
Rot. Bonds6

About methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate

methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate (PubChem CID 165368384) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate
PubChem CID165368384
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C14H20O6/c1-9-8-11(16)13(14(18)20-9)10(15)6-4-3-5-7-12(17)19-2/h9,15H,3-8H2,1-2H3/b13-10+/t9-/m1/s1
InChIKeyKMEFXHSPANIHEX-YPJZTRPGSA-N
XLogP1.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate?
The IUPAC name of methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate (CID 165368384) is methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate.
What is the SMILES notation for methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate?
The canonical SMILES for methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate is COC(=O)CCCCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate?
The InChIKey is KMEFXHSPANIHEX-YPJZTRPGSA-N. The full InChI is InChI=1S/C14H20O6/c1-9-8-11(16)13(14(18)20-9)10(15)6-4-3-5-7-12(17)19-2/h9,15H,3-8H2,1-2H3/b13-10+/t9-/m1/s1.
What are the key properties of methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate?
methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate has a molecular weight of 284.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate is sourced from PubChem (CID 165368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).