CID 101026832

C4H7O4 — CID 101026832

IUPAC—
SMILES[O]OC1COCCO1
InChIInChI=1S/C4H7O4/c5-8-4-3-6-1-2-7-4/h4H,1-3H2
InChIKeyVWRUNOJDXWYRFR-UHFFFAOYSA-N
MW119.10 g/mol
LogP-0.28
Rot. Bonds1

About CID 101026832

CID 101026832 (PubChem CID 101026832) has the molecular formula C4H7O4 and a molecular weight of 119.10 g/mol.

Molecular Properties

Compound NameCID 101026832
PubChem CID101026832
Molecular FormulaC4H7O4
Molecular Weight119.10 g/mol
Exact Mass119.03
IUPAC Name—
SMILES[O]OC1COCCO1
InChIInChI=1S/C4H7O4/c5-8-4-3-6-1-2-7-4/h4H,1-3H2
InChIKeyVWRUNOJDXWYRFR-UHFFFAOYSA-N
XLogP-0.28
TPSA47.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
1,4-dioxan-2-yl 2-chloroacetate
CID 59637958
1,4-dioxan-2-yl N-amino-N-methylcarbamate
CID 175320062
3,6,9,12,15,18,21,24-octaoxabicyclo[12.10.0]tetracosane
CID 552594
[(2S)-1,4-dioxan-2-yl] 4-iodobenzoate
CID 124638021
CID 156900005
CID 156900005
2-(1,4-dioxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 156693820
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
1,4-dioxan-2-yl 5-methylthiophene-2-carboxylate
CID 162409372
2-(1,4-dioxan-2-yloxy)-2-(2-piperidin-1-ylethyl)propanedioic acid
CID 19075833
ethane;(2R)-2-methyl-1,4-dioxane
CID 145396958

Frequently Asked Questions

What is the IUPAC name of CID 101026832?
The IUPAC name of CID 101026832 (CID 101026832) is not available.
What is the SMILES notation for CID 101026832?
The canonical SMILES for CID 101026832 is [O]OC1COCCO1.
What is the InChIKey of CID 101026832?
The InChIKey is VWRUNOJDXWYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O4/c5-8-4-3-6-1-2-7-4/h4H,1-3H2.
What are the key properties of CID 101026832?
CID 101026832 has a molecular weight of 119.10 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101026832 is sourced from PubChem (CID 101026832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).