2-hydroxypentyl heptanoate

C12H24O3 — CID 19808030

IUPAC2-hydroxypentyl heptanoate
SMILESCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C12H24O3/c1-3-5-6-7-9-12(14)15-10-11(13)8-4-2/h11,13H,3-10H2,1-2H3
InChIKeyDTRISNQYRJWYBO-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds9

About 2-hydroxypentyl heptanoate

2-hydroxypentyl heptanoate (PubChem CID 19808030) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-hydroxypentyl heptanoate.

Molecular Properties

Compound Name2-hydroxypentyl heptanoate
PubChem CID19808030
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-hydroxypentyl heptanoate
SMILESCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C12H24O3/c1-3-5-6-7-9-12(14)15-10-11(13)8-4-2/h11,13H,3-10H2,1-2H3
InChIKeyDTRISNQYRJWYBO-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentyl heptanoate?
The IUPAC name of 2-hydroxypentyl heptanoate (CID 19808030) is 2-hydroxypentyl heptanoate.
What is the SMILES notation for 2-hydroxypentyl heptanoate?
The canonical SMILES for 2-hydroxypentyl heptanoate is CCCCCCC(=O)OCC(O)CCC.
What is the InChIKey of 2-hydroxypentyl heptanoate?
The InChIKey is DTRISNQYRJWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-3-5-6-7-9-12(14)15-10-11(13)8-4-2/h11,13H,3-10H2,1-2H3.
What are the key properties of 2-hydroxypentyl heptanoate?
2-hydroxypentyl heptanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentyl heptanoate is sourced from PubChem (CID 19808030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).