3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate

C17H34O5 — CID 162354268

IUPAC3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
SMILESCCCCCCC(C(=O)OCCCO)C(O)C(O)CCCC
InChIInChI=1S/C17H34O5/c1-3-5-7-8-10-14(17(21)22-13-9-12-18)16(20)15(19)11-6-4-2/h14-16,18-20H,3-13H2,1-2H3
InChIKeyQLMQGLMHRXVRIJ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.41
Rot. Bonds14

About 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate

3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate (PubChem CID 162354268) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
PubChem CID162354268
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate
SMILESCCCCCCC(C(=O)OCCCO)C(O)C(O)CCCC
InChIInChI=1S/C17H34O5/c1-3-5-7-8-10-14(17(21)22-13-9-12-18)16(20)15(19)11-6-4-2/h14-16,18-20H,3-13H2,1-2H3
InChIKeyQLMQGLMHRXVRIJ-UHFFFAOYSA-N
XLogP2.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
decyl 2-hexan-2-yltetradecanoate
CID 87072670
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
CID 139994864
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate?
The IUPAC name of 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate (CID 162354268) is 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate.
What is the SMILES notation for 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate?
The canonical SMILES for 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate is CCCCCCC(C(=O)OCCCO)C(O)C(O)CCCC.
What is the InChIKey of 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate?
The InChIKey is QLMQGLMHRXVRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-3-5-7-8-10-14(17(21)22-13-9-12-18)16(20)15(19)11-6-4-2/h14-16,18-20H,3-13H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate?
3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate has a molecular weight of 318.45 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-hexyl-3,4-dihydroxyoctanoate is sourced from PubChem (CID 162354268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).