2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid

C22H44O8 — CID 157476858

IUPAC2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
SMILESCCCCCCC(CC(O)CO)C(=O)O.CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/2C11H22O4/c1-2-3-4-5-6-9(11(14)15)7-10(13)8-12;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h9-10,12-13H,2-8H2,1H3,(H,14,15);10,12-13H,2-9H2,1H3
InChIKeyBVRRLDHUUPUOFF-UHFFFAOYSA-N
MW436.59 g/mol
LogP2.64
Rot. Bonds18

About 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid

2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid (PubChem CID 157476858) has the molecular formula C22H44O8 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
PubChem CID157476858
Molecular FormulaC22H44O8
Molecular Weight436.59 g/mol
Exact Mass436.30
IUPAC Name2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
SMILESCCCCCCC(CC(O)CO)C(=O)O.CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/2C11H22O4/c1-2-3-4-5-6-9(11(14)15)7-10(13)8-12;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h9-10,12-13H,2-8H2,1H3,(H,14,15);10,12-13H,2-9H2,1H3
InChIKeyBVRRLDHUUPUOFF-UHFFFAOYSA-N
XLogP2.64
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid?
The IUPAC name of 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid (CID 157476858) is 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid is CCCCCCC(CC(O)CO)C(=O)O.CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid?
The InChIKey is BVRRLDHUUPUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22O4/c1-2-3-4-5-6-9(11(14)15)7-10(13)8-12;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h9-10,12-13H,2-8H2,1H3,(H,14,15);10,12-13H,2-9H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid?
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid has a molecular weight of 436.59 g/mol, XLogP of 2.64, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid is sourced from PubChem (CID 157476858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).