2,3-dihydroxyhexan-3-yl propanoate

C9H18O4 — CID 139750382

IUPAC2,3-dihydroxyhexan-3-yl propanoate
SMILESCCCC(O)(OC(=O)CC)C(C)O
InChIInChI=1S/C9H18O4/c1-4-6-9(12,7(3)10)13-8(11)5-2/h7,10,12H,4-6H2,1-3H3
InChIKeySKTWVXJGVOZRPT-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.81
Rot. Bonds5

About 2,3-dihydroxyhexan-3-yl propanoate

2,3-dihydroxyhexan-3-yl propanoate (PubChem CID 139750382) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2,3-dihydroxyhexan-3-yl propanoate.

Molecular Properties

Compound Name2,3-dihydroxyhexan-3-yl propanoate
PubChem CID139750382
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2,3-dihydroxyhexan-3-yl propanoate
SMILESCCCC(O)(OC(=O)CC)C(C)O
InChIInChI=1S/C9H18O4/c1-4-6-9(12,7(3)10)13-8(11)5-2/h7,10,12H,4-6H2,1-3H3
InChIKeySKTWVXJGVOZRPT-UHFFFAOYSA-N
XLogP0.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
tert-butyl propanoate;hydrobromide
CID 172778720
(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
1,1-dihydroxypropyl propanoate
CID 140990994
3-formylhexan-3-yl propanoate
CID 173378364
propanoyl 2-hydroxy-2-methylpentanoate
CID 175004334
3,7-dimethyloctan-3-yl propanoate
CID 166045706
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
bis(2,3-dihydroxypentan-3-yl) benzene-1,4-dicarboxylate
CID 68508851
3-methyl-3-propylhexan-2-ol
CID 20501676
[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate
CID 141414633
bis(1,1-dihydroxybutyl) (Z)-but-2-enedioate
CID 88604727

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxyhexan-3-yl propanoate?
The IUPAC name of 2,3-dihydroxyhexan-3-yl propanoate (CID 139750382) is 2,3-dihydroxyhexan-3-yl propanoate.
What is the SMILES notation for 2,3-dihydroxyhexan-3-yl propanoate?
The canonical SMILES for 2,3-dihydroxyhexan-3-yl propanoate is CCCC(O)(OC(=O)CC)C(C)O.
What is the InChIKey of 2,3-dihydroxyhexan-3-yl propanoate?
The InChIKey is SKTWVXJGVOZRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-6-9(12,7(3)10)13-8(11)5-2/h7,10,12H,4-6H2,1-3H3.
What are the key properties of 2,3-dihydroxyhexan-3-yl propanoate?
2,3-dihydroxyhexan-3-yl propanoate has a molecular weight of 190.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxyhexan-3-yl propanoate is sourced from PubChem (CID 139750382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).