4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate

C20H28O8 — CID 175693776

IUPAC4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=C(C)C(=O)CC(O)CC(=C)C(=O)O.C=CC(=O)OCC(O)CC(=O)C(=C)C
InChIInChI=1S/2C10H14O4/c1-6(2)9(12)5-8(11)4-7(3)10(13)14;1-4-10(13)14-6-8(11)5-9(12)7(2)3/h8,11H,1,3-5H2,2H3,(H,13,14);4,8,11H,1-2,5-6H2,3H3
InChIKeyZJUPPPFQWXMAHG-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.53
Rot. Bonds12

About 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate

4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate (PubChem CID 175693776) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
PubChem CID175693776
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=C(C)C(=O)CC(O)CC(=C)C(=O)O.C=CC(=O)OCC(O)CC(=O)C(=C)C
InChIInChI=1S/2C10H14O4/c1-6(2)9(12)5-8(11)4-7(3)10(13)14;1-4-10(13)14-6-8(11)5-9(12)7(2)3/h8,11H,1,3-5H2,2H3,(H,13,14);4,8,11H,1-2,5-6H2,3H3
InChIKeyZJUPPPFQWXMAHG-UHFFFAOYSA-N
XLogP1.53
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The IUPAC name of 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate (CID 175693776) is 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate.
What is the SMILES notation for 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The canonical SMILES for 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate is C=C(C)C(=O)CC(O)CC(=C)C(=O)O.C=CC(=O)OCC(O)CC(=O)C(=C)C.
What is the InChIKey of 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
The InChIKey is ZJUPPPFQWXMAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O4/c1-6(2)9(12)5-8(11)4-7(3)10(13)14;1-4-10(13)14-6-8(11)5-9(12)7(2)3/h8,11H,1,3-5H2,2H3,(H,13,14);4,8,11H,1-2,5-6H2,3H3.
What are the key properties of 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate?
4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 1.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methyl-2-methylidene-6-oxooct-7-enoic acid;(2-hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate is sourced from PubChem (CID 175693776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).