CID 101393718

C5H11O4 — CID 101393718

IUPAC—
SMILESCC(C)(O)C(O)CO[O]
InChIInChI=1S/C5H11O4/c1-5(2,7)4(6)3-9-8/h4,6-7H,3H2,1-2H3
InChIKeyBCWCNPBOFAMFLI-UHFFFAOYSA-N
MW135.14 g/mol
LogP-0.52
Rot. Bonds3

About CID 101393718

CID 101393718 (PubChem CID 101393718) has the molecular formula C5H11O4 and a molecular weight of 135.14 g/mol.

Molecular Properties

Compound NameCID 101393718
PubChem CID101393718
Molecular FormulaC5H11O4
Molecular Weight135.14 g/mol
Exact Mass135.07
IUPAC Name—
SMILESCC(C)(O)C(O)CO[O]
InChIInChI=1S/C5H11O4/c1-5(2,7)4(6)3-9-8/h4,6-7H,3H2,1-2H3
InChIKeyBCWCNPBOFAMFLI-UHFFFAOYSA-N
XLogP-0.52
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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

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2,6,6-trimethyl-7,7-bis(methylsilyloxy)heptane-2,3-diol
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[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
(3S)-2-methylheptane-2,3,6-triol
CID 102349407
2-methylpropane-1,1,2-triol
CID 22500679
5-ethyl-2-methylheptane-2,3-diol
CID 103449113
1-(2-hydroxy-3,3-dimethylbutyl)peroxy-3,3-dimethylbutan-2-ol
CID 57136034
(3R,6R,7R,10R,11R,14R,15R,18R,19R,22R)-2,6,10,15,19,23-hexamethyltetracosane-2,3,6,7,10,11,14,15,18,19,22,23-dodecol
CID 134974140
[1-hydroxy-1-[hydroxy(2-hydroxypropoxy)phosphoryl]ethyl]-(2-hydroxypropoxy)phosphinic acid
CID 101034790
(6,7-dihydroxy-3,7-dimethyloctyl) acetate
CID 14733968
2,3-dimethylpentane-2,4-diol
CID 12896299
1-[4-(3-hydroxyprop-1-enyl)phenoxy]-3-methylbutane-2,3-diol
CID 74075858

Frequently Asked Questions

What is the IUPAC name of CID 101393718?
The IUPAC name of CID 101393718 (CID 101393718) is not available.
What is the SMILES notation for CID 101393718?
The canonical SMILES for CID 101393718 is CC(C)(O)C(O)CO[O].
What is the InChIKey of CID 101393718?
The InChIKey is BCWCNPBOFAMFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4/c1-5(2,7)4(6)3-9-8/h4,6-7H,3H2,1-2H3.
What are the key properties of CID 101393718?
CID 101393718 has a molecular weight of 135.14 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101393718 is sourced from PubChem (CID 101393718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).