(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid

C15H24O5 — CID 51136263

IUPAC(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid
SMILESCCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+,8-7+
InChIKeyPVHUKALHRBPQNM-BSWSSELBSA-N
MW284.35 g/mol
LogP2.16
Rot. Bonds10

About (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid

(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (PubChem CID 51136263) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid.

Molecular Properties

Compound Name(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid
PubChem CID51136263
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid
SMILESCCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+,8-7+
InChIKeyPVHUKALHRBPQNM-BSWSSELBSA-N
XLogP2.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid?
The IUPAC name of (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (CID 51136263) is (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid.
What is the SMILES notation for (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid?
The canonical SMILES for (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid is CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O.
What is the InChIKey of (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid?
The InChIKey is PVHUKALHRBPQNM-BSWSSELBSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+,8-7+.
What are the key properties of (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid?
(4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid has a molecular weight of 284.35 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid is sourced from PubChem (CID 51136263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).