1,1-dihydroxypropyl propanoate

C6H12O4 — CID 140990994

IUPAC1,1-dihydroxypropyl propanoate
SMILESCCC(=O)OC(O)(O)CC
InChIInChI=1S/C6H12O4/c1-3-5(7)10-6(8,9)4-2/h8-9H,3-4H2,1-2H3
InChIKeyONANFAGRHINAPL-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.01
Rot. Bonds3

About 1,1-dihydroxypropyl propanoate

1,1-dihydroxypropyl propanoate (PubChem CID 140990994) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 1,1-dihydroxypropyl propanoate.

Molecular Properties

Compound Name1,1-dihydroxypropyl propanoate
PubChem CID140990994
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name1,1-dihydroxypropyl propanoate
SMILESCCC(=O)OC(O)(O)CC
InChIInChI=1S/C6H12O4/c1-3-5(7)10-6(8,9)4-2/h8-9H,3-4H2,1-2H3
InChIKeyONANFAGRHINAPL-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.01
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

1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate
CID 141125605
tert-butyl propanoate;hydrobromide
CID 172778720
2-fluorobutan-2-yl propanoate
CID 158975712
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
propanoyl (113C)propanoate
CID 91179573
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
CID 162179990
(2-methyl-1-oxopropan-2-yl) propanoate
CID 88871644
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
2,3-dihydroxyhexan-3-yl propanoate
CID 139750382
3-formylhexan-3-yl propanoate
CID 173378364
1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 141021320

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl propanoate?
The IUPAC name of 1,1-dihydroxypropyl propanoate (CID 140990994) is 1,1-dihydroxypropyl propanoate.
What is the SMILES notation for 1,1-dihydroxypropyl propanoate?
The canonical SMILES for 1,1-dihydroxypropyl propanoate is CCC(=O)OC(O)(O)CC.
What is the InChIKey of 1,1-dihydroxypropyl propanoate?
The InChIKey is ONANFAGRHINAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-3-5(7)10-6(8,9)4-2/h8-9H,3-4H2,1-2H3.
What are the key properties of 1,1-dihydroxypropyl propanoate?
1,1-dihydroxypropyl propanoate has a molecular weight of 148.16 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl propanoate is sourced from PubChem (CID 140990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).