2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane

C9H12O4 — CID 174638545

IUPAC2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane
SMILESC12C3C4C1C234.O=COCC(O)CO
InChIInChI=1S/C5H4.C4H8O4/c1-2-4-3(1)5(1,2)4;5-1-4(7)2-8-3-6/h1-4H;3-5,7H,1-2H2
InChIKeyCZRGGWASFSITRR-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.00
Rot. Bonds4

About 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane

2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane (PubChem CID 174638545) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane.

Molecular Properties

Compound Name2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane
PubChem CID174638545
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane
SMILESC12C3C4C1C234.O=COCC(O)CO
InChIInChI=1S/C5H4.C4H8O4/c1-2-4-3(1)5(1,2)4;5-1-4(7)2-8-3-6/h1-4H;3-5,7H,1-2H2
InChIKeyCZRGGWASFSITRR-UHFFFAOYSA-N
XLogP-1.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] formate
CID 25163997
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
(2R)-3-[(E)-prop-1-enoxy]propane-1,2-diol
CID 131246750
[2-hydroxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropyl] formate
CID 154200949
acetic acid;ethyl formate;propane-1,2,3-triol
CID 146572149
formyl 2-(2,3-dihydroxypropoxy)acetate
CID 87900823
2,3-dihydroxypropyl hypobromite
CID 23618335
[2-hydroxy-3-(2-hydroxypropoxymethoxy)propyl] formate
CID 165092067
3-(3-chloroprop-1-enoxy)propane-1,2-diol
CID 174905272
2,3-dihydroxypropyl 2,3-dioxopropanoate
CID 91585540
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane?
The IUPAC name of 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane (CID 174638545) is 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane.
What is the SMILES notation for 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane?
The canonical SMILES for 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane is C12C3C4C1C234.O=COCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane?
The InChIKey is CZRGGWASFSITRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4.C4H8O4/c1-2-4-3(1)5(1,2)4;5-1-4(7)2-8-3-6/h1-4H;3-5,7H,1-2H2.
What are the key properties of 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane?
2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane has a molecular weight of 184.19 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl formate;tetracyclo[2.1.0.01,3.02,5]pentane is sourced from PubChem (CID 174638545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).