2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate

C15H30O5 — CID 87556423

IUPAC2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
SMILESCCCCCC(O)C(CCCC)C(=O)OCC(O)CO
InChIInChI=1S/C15H30O5/c1-3-5-7-9-14(18)13(8-6-4-2)15(19)20-11-12(17)10-16/h12-14,16-18H,3-11H2,1-2H3
InChIKeyQETHOAFFCHXLTM-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.63
Rot. Bonds12

About 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate

2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate (PubChem CID 87556423) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
PubChem CID87556423
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
SMILESCCCCCC(O)C(CCCC)C(=O)OCC(O)CO
InChIInChI=1S/C15H30O5/c1-3-5-7-9-14(18)13(8-6-4-2)15(19)20-11-12(17)10-16/h12-14,16-18H,3-11H2,1-2H3
InChIKeyQETHOAFFCHXLTM-UHFFFAOYSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
CID 174705074
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate (CID 87556423) is 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate is CCCCCC(O)C(CCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate?
The InChIKey is QETHOAFFCHXLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-3-5-7-9-14(18)13(8-6-4-2)15(19)20-11-12(17)10-16/h12-14,16-18H,3-11H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate?
2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate has a molecular weight of 290.40 g/mol, XLogP of 1.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate is sourced from PubChem (CID 87556423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).