(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid

C19H34O5 — CID 22966987

IUPAC(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid
SMILESC/C=C/CCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)OC
InChIInChI=1S/C19H34O5/c1-7-8-9-10-11-13(2)17(22)14(3)18(23)19(4,5)15(24-6)12-16(20)21/h7-8,13-15,17,22H,9-12H2,1-6H3,(H,20,21)/b8-7+
InChIKeyXNRPEVATIFWPBZ-BQYQJAHWSA-N
MW342.48 g/mol
LogP3.45
Rot. Bonds12

About (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid

(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid (PubChem CID 22966987) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid.

Molecular Properties

Compound Name(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid
PubChem CID22966987
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid
SMILESC/C=C/CCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)OC
InChIInChI=1S/C19H34O5/c1-7-8-9-10-11-13(2)17(22)14(3)18(23)19(4,5)15(24-6)12-16(20)21/h7-8,13-15,17,22H,9-12H2,1-6H3,(H,20,21)/b8-7+
InChIKeyXNRPEVATIFWPBZ-BQYQJAHWSA-N
XLogP3.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid?
The IUPAC name of (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid (CID 22966987) is (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid.
What is the SMILES notation for (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid?
The canonical SMILES for (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid is C/C=C/CCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)OC.
What is the InChIKey of (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid?
The InChIKey is XNRPEVATIFWPBZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H34O5/c1-7-8-9-10-11-13(2)17(22)14(3)18(23)19(4,5)15(24-6)12-16(20)21/h7-8,13-15,17,22H,9-12H2,1-6H3,(H,20,21)/b8-7+.
What are the key properties of (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid?
(E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid has a molecular weight of 342.48 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3-methoxy-4,4,6,8-tetramethyl-5-oxotetradec-12-enoic acid is sourced from PubChem (CID 22966987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).