(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid

C20H38O6 — CID 161336387

IUPAC(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid
SMILESCCCC(=O)C[C@@H](CCC)C(=O)O.CCCC(=O)[C@@H](CCC)COCO
InChIInChI=1S/C10H20O3.C10H18O3/c1-3-5-9(7-13-8-11)10(12)6-4-2;1-3-5-8(10(12)13)7-9(11)6-4-2/h9,11H,3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,12,13)/t9-;8-/m01/s1
InChIKeyVMBZUDVOKGPHJL-CRKQZGGQSA-N
MW374.52 g/mol
LogP3.98
Rot. Bonds15

About (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid

(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid (PubChem CID 161336387) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid.

Molecular Properties

Compound Name(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid
PubChem CID161336387
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Name(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid
SMILESCCCC(=O)C[C@@H](CCC)C(=O)O.CCCC(=O)[C@@H](CCC)COCO
InChIInChI=1S/C10H20O3.C10H18O3/c1-3-5-9(7-13-8-11)10(12)6-4-2;1-3-5-8(10(12)13)7-9(11)6-4-2/h9,11H,3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,12,13)/t9-;8-/m01/s1
InChIKeyVMBZUDVOKGPHJL-CRKQZGGQSA-N
XLogP3.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-propylbutanedioic acid
CID 12648185
(2R)-2-(3-ethoxy-2-oxopropyl)-5-oxohexanoic acid
CID 58249232
1-hydroxy-4-propylheptan-3-one
CID 159944389
2-(aminooxymethyl)pentanoic acid
CID 105429041
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
6-hydroxynonan-4-one
CID 22287595
(2S,7R)-7-amino-2-[[(2R)-2-amino-2-carboxyethoxy]methyl]-4-oxooctanedioic acid
CID 152913478
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027
calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
2-ethylpentanoic acid;2-hydroxyacetic acid
CID 87121623
6-aminononan-4-one
CID 116607782

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid?
The IUPAC name of (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid (CID 161336387) is (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid.
What is the SMILES notation for (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid?
The canonical SMILES for (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid is CCCC(=O)C[C@@H](CCC)C(=O)O.CCCC(=O)[C@@H](CCC)COCO.
What is the InChIKey of (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid?
The InChIKey is VMBZUDVOKGPHJL-CRKQZGGQSA-N. The full InChI is InChI=1S/C10H20O3.C10H18O3/c1-3-5-9(7-13-8-11)10(12)6-4-2;1-3-5-8(10(12)13)7-9(11)6-4-2/h9,11H,3-8H2,1-2H3;8H,3-7H2,1-2H3,(H,12,13)/t9-;8-/m01/s1.
What are the key properties of (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid?
(5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid has a molecular weight of 374.52 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethoxymethyl)octan-4-one;(2R)-4-oxo-2-propylheptanoic acid is sourced from PubChem (CID 161336387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).